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CHEMBRIDGE-ZINC00151528

 MMsINC code: MMs00592467
Type: Tautomer
Formula: C14H11ClN2
SMILES:   Clc1ccc(cc1)-c1nc2n(c1)C=CC(=C2)C
InChI:   InChI=1/C14H11ClN2/c1-10-6-7-17-9-13(16-14(17)8-10)11-2-4-12(15)5-3-11/h2-9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.709 g/mol  logS: -4.07559  SlogP: 4.0911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00417414  Sterimol/B1: 2.37441  Sterimol/B2: 2.37569  Sterimol/B3: 3.01565
  Sterimol/B4: 5.16896  Sterimol/L: 16.118 
 
 Surface and Volume Properties
  Accessible surface: 456.447  Positive charged surface: 213.943  Negative charged surface: 242.505  Volume: 232.875
  Hydrophobic surface: 428.786  Hydrophilic surface: 27.661
 
 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:


MMs00592466
CHEMBRIDGE-ZINC00151528