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


NCID-ZINC05808512

 MMsINC code: MMs02498558
Type: Neutral
Formula: C17H17ClN4O
SMILES:   Clc1cc2nc3c(nc2cc1)c(ccc3)C(=O)NCCN(C)C
InChI:   InChI=1/C17H17ClN4O/c1-22(2)9-8-19-17(23)12-4-3-5-14-16(12)21-13-7-6-11(18)10-15(13)20-14/h3-7,10H,8-9H2,1-2H3,(H,19,23)

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)=98.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.803 g/mol  logS: -3.27787  SlogP: 2.7278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157914  Sterimol/B1: 2.36027  Sterimol/B2: 3.43842  Sterimol/B3: 3.82549
  Sterimol/B4: 7.5876  Sterimol/L: 18.8885 
 
 Surface and Volume Properties
  Accessible surface: 583.536  Positive charged surface: 372.537  Negative charged surface: 211  Volume: 307.875
  Hydrophobic surface: 494.911  Hydrophilic surface: 88.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02498559
NCID-ZINC05808512