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CHEMBLOCK-ZINC00065137

 MMsINC code: MMs00493141
Type: Neutral
Formula: C12H10N2O
SMILES:   O=C1Nc2c3c1cccc3c(cc2)CN
InChI:   InChI=1/C12H10N2O/c13-6-7-4-5-10-11-8(7)2-1-3-9(11)12(15)14-10/h1-5H,6,13H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.225 g/mol  logS: -3.25217  SlogP: 2.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041672  Sterimol/B1: 2.38703  Sterimol/B2: 2.5531  Sterimol/B3: 3.12013
  Sterimol/B4: 7.47553  Sterimol/L: 11.7432 
 
 Surface and Volume Properties
  Accessible surface: 381.266  Positive charged surface: 231.692  Negative charged surface: 139.568  Volume: 188.125
  Hydrophobic surface: 230.23  Hydrophilic surface: 151.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00493142
CHEMBLOCK-ZINC00065137