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CHEMBRIDGE-ZINC04015794

 MMsINC code: MMs00759421
Type: Neutral
Formula: C10H12N2O2
SMILES:   O(N=C(C)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C10H12N2O2/c1-8(2)12-14-10(13)11-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -2.12502  SlogP: 2.6309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211627  Sterimol/B1: 2.50748  Sterimol/B2: 2.56579  Sterimol/B3: 3.20451
  Sterimol/B4: 5.12475  Sterimol/L: 14.384 
 
 Surface and Volume Properties
  Accessible surface: 426.861  Positive charged surface: 260.753  Negative charged surface: 166.108  Volume: 189.375
  Hydrophobic surface: 350.705  Hydrophilic surface: 76.156
 
 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.