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IBS-ZINC01592426

 MMsINC code: MMs01771505
Type: Neutral
Formula: C12H12N2O2
SMILES:   O(C(=O)c1n(cnc1)Cc1ccccc1)C
InChI:   InChI=1/C12H12N2O2/c1-16-12(15)11-7-13-9-14(11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.18566  SlogP: 1.9844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108015  Sterimol/B1: 2.5261  Sterimol/B2: 3.49868  Sterimol/B3: 3.76426
  Sterimol/B4: 6.59407  Sterimol/L: 13.0482 
 
 Surface and Volume Properties
  Accessible surface: 431.405  Positive charged surface: 298.698  Negative charged surface: 132.707  Volume: 212
  Hydrophobic surface: 362.872  Hydrophilic surface: 68.533
 
 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.