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MAYBRIDGE-ZINC00170760

 MMsINC code: MMs02145997
Type: Neutral
Formula: C14H10N2
SMILES:   n1nc2c(cc1-c1ccccc1)cccc2
InChI:   InChI=1/C14H10N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-16-14/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.248 g/mol  logS: -4.36142  SlogP: 3.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.30543e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09938  Sterimol/B3: 3.65297
  Sterimol/B4: 4.07301  Sterimol/L: 14.2266 
 
 Surface and Volume Properties
  Accessible surface: 418.8  Positive charged surface: 194.607  Negative charged surface: 213.122  Volume: 208
  Hydrophobic surface: 369.857  Hydrophilic surface: 48.943
 
 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.