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NCID-ZINC01755542

 MMsINC code: MMs02364395
Type: Tautomer
Formula: C9H7ClN2
SMILES:   Clc1cc(-n2ccnc2)ccc1
InChI:   InChI=1/C9H7ClN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.622 g/mol  logS: -2.44126  SlogP: 2.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.37715e-06  Sterimol/B1: 2.09832  Sterimol/B2: 2.10087  Sterimol/B3: 2.57031
  Sterimol/B4: 5.97584  Sterimol/L: 11.2388 
 
 Surface and Volume Properties
  Accessible surface: 352.627  Positive charged surface: 171.16  Negative charged surface: 181.468  Volume: 165.125
  Hydrophobic surface: 315.354  Hydrophilic surface: 37.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02364394
NCID-ZINC01755542