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NCID-ZINC01685313

 MMsINC code: MMs02318493
Type: Neutral
Formula: C10H12N2O2
SMILES:   O(Cc1ccccc1)C(=O)CC(N)=N
InChI:   InChI=1/C10H12N2O2/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12)

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Potential Energy
Epot(MMFF94)=20.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -2.12785  SlogP: 1.32227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536457  Sterimol/B1: 2.82547  Sterimol/B2: 3.4355  Sterimol/B3: 3.46762
  Sterimol/B4: 3.78105  Sterimol/L: 13.8131 
 
 Surface and Volume Properties
  Accessible surface: 424.693  Positive charged surface: 260.849  Negative charged surface: 163.844  Volume: 187.875
  Hydrophobic surface: 262.14  Hydrophilic surface: 162.553
 
 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


MMs02318494
NCID-ZINC01685313