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PUBCHEM-ZINC04771868

 MMsINC code: MMs03168578
Type: Neutral
Formula: C11H12N2
SMILES:   [nH]1nc(cc1C)Cc1ccccc1
InChI:   InChI=1/C11H12N2/c1-9-7-11(13-12-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.231 g/mol  logS: -2.09016  SlogP: 2.30889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124536  Sterimol/B1: 2.49274  Sterimol/B2: 3.39967  Sterimol/B3: 3.74694
  Sterimol/B4: 4.45416  Sterimol/L: 12.6606 
 
 Surface and Volume Properties
  Accessible surface: 396.876  Positive charged surface: 252.248  Negative charged surface: 144.628  Volume: 182.25
  Hydrophobic surface: 338.593  Hydrophilic surface: 58.283
 
 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.