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PUBCHEM-ZINC04569158

 MMsINC code: MMs03135804
Type: Neutral
Formula: C9H12N2
SMILES:   N(/N)=C(\C)/c1ccc(cc1)C
InChI:   InChI=1/C9H12N2/c1-7-3-5-9(6-4-7)8(2)11-10/h3-6H,10H2,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -2.35176  SlogP: 1.67772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169999  Sterimol/B1: 2.10346  Sterimol/B2: 2.51227  Sterimol/B3: 3.60804
  Sterimol/B4: 3.65567  Sterimol/L: 11.7916 
 
 Surface and Volume Properties
  Accessible surface: 361.161  Positive charged surface: 220.906  Negative charged surface: 140.255  Volume: 162.25
  Hydrophobic surface: 276.367  Hydrophilic surface: 84.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.