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ASINEX-ZINC00233190

 MMsINC code: MMs00095204
Type: Neutral
Formula: C20H12N2O
SMILES:   O(c1c2c(ccc1)cccc2)c1nc2c(cccc2)c(c1)C#N
InChI:   InChI=1/C20H12N2O/c21-13-15-12-20(22-18-10-4-3-8-16(15)18)23-19-11-5-7-14-6-1-2-9-17(14)19/h1-12H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.329 g/mol  logS: -6.2962  SlogP: 5.05198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223614  Sterimol/B1: 2.62383  Sterimol/B2: 4.95125  Sterimol/B3: 5.25449
  Sterimol/B4: 7.21745  Sterimol/L: 13.4553 
 
 Surface and Volume Properties
  Accessible surface: 525.882  Positive charged surface: 265.164  Negative charged surface: 248.04  Volume: 289.375
  Hydrophobic surface: 444.153  Hydrophilic surface: 81.729
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.