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ASINEX-ZINC04384384

 MMsINC code: MMs00329068
Type: Neutral
Formula: C13H14N2O
SMILES:   O=Cc1cc(n(c1C)-c1ncccc1C)C
InChI:   InChI=1/C13H14N2O/c1-9-5-4-6-14-13(9)15-10(2)7-12(8-16)11(15)3/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.268 g/mol  logS: -1.39245  SlogP: 2.61006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22169  Sterimol/B1: 2.24306  Sterimol/B2: 3.0367  Sterimol/B3: 5.73519
  Sterimol/B4: 5.96195  Sterimol/L: 12.8566 
 
 Surface and Volume Properties
  Accessible surface: 427.648  Positive charged surface: 265.881  Negative charged surface: 161.766  Volume: 221.875
  Hydrophobic surface: 350.722  Hydrophilic surface: 76.926
 
 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.