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NCID-ZINC01568417

 MMsINC code: MMs02229302
Type: Neutral
Formula: C12H14N2O3
SMILES:   O(C(=O)C(=O)Cc1ccc(cc1)C(N)=N)CC
InChI:   InChI=1/C12H14N2O3/c1-2-17-12(16)10(15)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3,(H3,13,14)

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Potential Energy
Epot(MMFF94)=46.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -2.93952  SlogP: 0.64534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642627  Sterimol/B1: 2.99189  Sterimol/B2: 3.26936  Sterimol/B3: 3.94087
  Sterimol/B4: 4.3438  Sterimol/L: 16.3608 
 
 Surface and Volume Properties
  Accessible surface: 474.944  Positive charged surface: 305.584  Negative charged surface: 169.361  Volume: 224
  Hydrophobic surface: 261.912  Hydrophilic surface: 213.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02229303
NCID-ZINC01568417