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PUBCHEM-ZINC06523089

 MMsINC code: MMs03781280
Type: Neutral
Formula: C12H12N2O2
SMILES:   O=C1NC(=O)NC(=C1)Cc1cc(ccc1)C
InChI:   InChI=1/C12H12N2O2/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -3.01514  SlogP: 1.26079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134077  Sterimol/B1: 2.64806  Sterimol/B2: 2.89483  Sterimol/B3: 4.24274
  Sterimol/B4: 5.96746  Sterimol/L: 11.6288 
 
 Surface and Volume Properties
  Accessible surface: 421.277  Positive charged surface: 237.614  Negative charged surface: 183.663  Volume: 205.625
  Hydrophobic surface: 270.463  Hydrophilic surface: 150.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.