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NCID-ZINC01697789

 MMsINC code: MMs02328253
Type: Neutral
Formula: C12H12N2O2
SMILES:   O=C1N2N(C2(CC)C)C(=O)c2c1cccc2
InChI:   InChI=1/C12H12N2O2/c1-3-12(2)13-10(15)8-6-4-5-7-9(8)11(16)14(12)13/h4-7H,3H2,1-2H3/t12-,13+,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.78691  SlogP: 1.6394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182019  Sterimol/B1: 2.45354  Sterimol/B2: 2.63562  Sterimol/B3: 5.08699
  Sterimol/B4: 5.81335  Sterimol/L: 11.2637 
 
 Surface and Volume Properties
  Accessible surface: 402.164  Positive charged surface: 212.145  Negative charged surface: 190.019  Volume: 203
  Hydrophobic surface: 286.262  Hydrophilic surface: 115.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.