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AURORAFEINCHEMIE-ZINC06743990

 MMsINC code: MMs00480772
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1ccccc1-n1nc(cc1C)C
InChI:   InChI=1/C12H12N2O2/c1-8-7-9(2)14(13-8)11-6-4-3-5-10(11)12(15)16/h3-7H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.13497  SlogP: 2.18734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234219  Sterimol/B1: 2.1082  Sterimol/B2: 4.35854  Sterimol/B3: 4.65367
  Sterimol/B4: 5.59996  Sterimol/L: 12.3319 
 
 Surface and Volume Properties
  Accessible surface: 428.388  Positive charged surface: 258.017  Negative charged surface: 170.37  Volume: 209.625
  Hydrophobic surface: 338.336  Hydrophilic surface: 90.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00480773
AURORAFEINCHEMIE-ZINC06743990