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CHEMBRIDGE-ZINC04228177

 MMsINC code: MMs00766478
Type: Neutral
Formula: C13H10N2
SMILES:   n1c2c(ccc1C)ccc1c2nccc1
InChI:   InChI=1/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.237 g/mol  logS: -2.87535  SlogP: 3.09142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00790622  Sterimol/B1: 2.09941  Sterimol/B2: 2.51217  Sterimol/B3: 3.04437
  Sterimol/B4: 6.44252  Sterimol/L: 12.2417 
 
 Surface and Volume Properties
  Accessible surface: 400.055  Positive charged surface: 242.74  Negative charged surface: 146.413  Volume: 196
  Hydrophobic surface: 365.323  Hydrophilic surface: 34.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.