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NCID-ZINC01742300

 MMsINC code: MMs02359740
Type: Neutral
Formula: C10H9ClN2O
SMILES:   Clc1ccc(Oc2nccn2C)cc1
InChI:   InChI=1/C10H9ClN2O/c1-13-7-6-12-10(13)14-9-4-2-8(11)3-5-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.648 g/mol  logS: -3.00185  SlogP: 3.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106192  Sterimol/B1: 2.39219  Sterimol/B2: 2.51373  Sterimol/B3: 2.53848
  Sterimol/B4: 5.998  Sterimol/L: 13.1038 
 
 Surface and Volume Properties
  Accessible surface: 403.656  Positive charged surface: 243.848  Negative charged surface: 159.808  Volume: 188
  Hydrophobic surface: 368.586  Hydrophilic surface: 35.07
 
 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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Ions/Tautomers related molecules: no related molecules available.