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PUBCHEM-ZINC01843376

 MMsINC code: MMs02822478
Type: Neutral
Formula: C9H12N2O2
SMILES:   O(C(=O)NNCc1ccccc1)C
InChI:   InChI=1/C9H12N2O2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=40.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.30512  SlogP: 1.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112213  Sterimol/B1: 2.56931  Sterimol/B2: 3.58981  Sterimol/B3: 3.65698
  Sterimol/B4: 4.89577  Sterimol/L: 12.8658 
 
 Surface and Volume Properties
  Accessible surface: 404.918  Positive charged surface: 277.963  Negative charged surface: 126.955  Volume: 178.625
  Hydrophobic surface: 308.179  Hydrophilic surface: 96.739
 
 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.