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CHEMDIV-ZINC00482062

 MMsINC code: MMs00853900
Type: Neutral
Formula: C13H10N2
SMILES:   [nH]1nc(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C13H10N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-9H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.237 g/mol  logS: -4.06278  SlogP: 3.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264644  Sterimol/B1: 2.54665  Sterimol/B2: 2.68629  Sterimol/B3: 3.70906
  Sterimol/B4: 4.84937  Sterimol/L: 12.8055 
 
 Surface and Volume Properties
  Accessible surface: 402.52  Positive charged surface: 210.299  Negative charged surface: 186.436  Volume: 196.75
  Hydrophobic surface: 342.183  Hydrophilic surface: 60.337
 
 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: no related molecules available.