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


NCID-ZINC01655189

 MMsINC code: MMs02293794
Type: Neutral
Formula: C15H10ClN3O3
SMILES:   Clc1cc(c2NC3(Nc2c1)c1c(NC3=O)cccc1)C(O)=O
InChI:   InChI=1/C15H10ClN3O3/c16-7-5-8(13(20)21)12-11(6-7)18-15(19-12)9-3-1-2-4-10(9)17-14(15)22/h1-6,18-19H,(H,17,22)(H,20,21)/t15-/m1/s1

Download   format file 
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)=137.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.716 g/mol  logS: -4.00512  SlogP: 2.9922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187793  Sterimol/B1: 2.52351  Sterimol/B2: 4.14289  Sterimol/B3: 5.2228
  Sterimol/B4: 6.78813  Sterimol/L: 13.7541 
 
 Surface and Volume Properties
  Accessible surface: 502.247  Positive charged surface: 246.829  Negative charged surface: 255.418  Volume: 261.25
  Hydrophobic surface: 306.593  Hydrophilic surface: 195.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02293795
NCID-ZINC01655189