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ASINEX-ZINC00178790

 MMsINC code: MMs00085703
Type: Neutral
Formula: C9H7ClN4O
SMILES:   Clc1cc(NC(=O)c2nc[nH]n2)ccc1
InChI:   InChI=1/C9H7ClN4O/c10-6-2-1-3-7(4-6)13-9(15)8-11-5-12-14-8/h1-5H,(H,13,15)(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.635 g/mol  logS: -2.51948  SlogP: 1.7104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121478  Sterimol/B1: 2.13577  Sterimol/B2: 2.64569  Sterimol/B3: 2.65973
  Sterimol/B4: 5.973  Sterimol/L: 13.5393 
 
 Surface and Volume Properties
  Accessible surface: 408.239  Positive charged surface: 216.895  Negative charged surface: 191.344  Volume: 185
  Hydrophobic surface: 273.755  Hydrophilic surface: 134.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
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Ions/Tautomers related molecules: no related molecules available.