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ASINEX-ZINC00376411

 MMsINC code: MMs00126235
Type: Neutral
Formula: C9H8ClN3
SMILES:   Clc1c(n[nH]c1N)-c1ccccc1
InChI:   InChI=1/C9H8ClN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.637 g/mol  logS: -2.98253  SlogP: 2.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215975  Sterimol/B1: 2.53115  Sterimol/B2: 2.83097  Sterimol/B3: 3.90495
  Sterimol/B4: 3.99201  Sterimol/L: 12.3208 
 
 Surface and Volume Properties
  Accessible surface: 371.613  Positive charged surface: 188.526  Negative charged surface: 183.087  Volume: 172.125
  Hydrophobic surface: 253.493  Hydrophilic surface: 118.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.