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ASINEX-ZINC00619538

 MMsINC code: MMs00141642
Type: Neutral
Formula: C12H12N2O
SMILES:   O=Cc1cc(n(c1C)-c1ncccc1)C
InChI:   InChI=1/C12H12N2O/c1-9-7-11(8-15)10(2)14(9)12-5-3-4-6-13-12/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.241 g/mol  logS: -1.23198  SlogP: 2.30164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737566  Sterimol/B1: 2.19147  Sterimol/B2: 2.52663  Sterimol/B3: 3.31171
  Sterimol/B4: 6.93633  Sterimol/L: 12.8726 
 
 Surface and Volume Properties
  Accessible surface: 408.207  Positive charged surface: 247.993  Negative charged surface: 160.213  Volume: 203.875
  Hydrophobic surface: 327.879  Hydrophilic surface: 80.328
 
 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.