logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05724280

 MMsINC code: MMs02490961
Type: Neutral
Formula: C21H17N3O4
SMILES:   O1C(=NC(\C=N\C(Cc2c3c([nH]c2)cccc3)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C21H17N3O4/c25-20(26)17(10-14-11-22-16-9-5-4-8-15(14)16)23-12-18-21(27)28-19(24-18)13-6-2-1-3-7-13/h1-9,11-12,17-18,22H,10H2,(H,25,26)/b23-12+/t17-,18+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=89.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.384 g/mol  logS: -4.96017  SlogP: 2.60657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134388  Sterimol/B1: 2.12984  Sterimol/B2: 4.79296  Sterimol/B3: 6.26521
  Sterimol/B4: 7.25957  Sterimol/L: 16.3529 
 
 Surface and Volume Properties
  Accessible surface: 624.25  Positive charged surface: 354.303  Negative charged surface: 267.346  Volume: 345.875
  Hydrophobic surface: 423.2  Hydrophilic surface: 201.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02490962
NCID-ZINC05724280