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CHEMBLOCK-ZINC00128858

 MMsINC code: MMs00500802
Type: Tautomer
Formula: C8H7ClN4
SMILES:   Clc1ccc(cc1)Cc1[nH]nnn1
InChI:   InChI=1/C8H7ClN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.625 g/mol  logS: -1.7045  SlogP: 1.44387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14041  Sterimol/B1: 2.43317  Sterimol/B2: 2.84964  Sterimol/B3: 3.98001
  Sterimol/B4: 4.8671  Sterimol/L: 12.1822 
 
 Surface and Volume Properties
  Accessible surface: 370.157  Positive charged surface: 154.17  Negative charged surface: 182.013  Volume: 165.875
  Hydrophobic surface: 287.344  Hydrophilic surface: 82.813
 
 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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Parent related molecule:


MMs00500801
CHEMBLOCK-ZINC00128858