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PUBCHEM-ZINC05888471

 MMsINC code: MMs03430349
Type: Neutral
Formula: C12H12N2O2
SMILES:   O(C)C=1NC(=O)C=C(N=1)Cc1ccccc1
InChI:   InChI=1/C12H12N2O2/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.87159  SlogP: 1.24517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131882  Sterimol/B1: 2.23586  Sterimol/B2: 2.91187  Sterimol/B3: 3.86336
  Sterimol/B4: 7.46278  Sterimol/L: 11.275 
 
 Surface and Volume Properties
  Accessible surface: 423.097  Positive charged surface: 281.379  Negative charged surface: 141.718  Volume: 209.375
  Hydrophobic surface: 319.405  Hydrophilic surface: 103.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.