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SIAL-ZINC05020041

 MMsINC code: MMs03926781
Type: Neutral
Formula: C4H7N2O2-
SMILES:   O(C(=O)[CH-]N=N)CC
InChI:   InChI=1/C4H7N2O2/c1-2-8-4(7)3-6-5/h3,5H,2H2,1H3/q-1/b6-5+

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Potential Energy
Epot(MMFF94)=-7.64765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.112 g/mol  logS: -0.45287  SlogP: 0.74226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293408  Sterimol/B1: 2.37494  Sterimol/B2: 2.37507  Sterimol/B3: 2.5005
  Sterimol/B4: 3.74306  Sterimol/L: 11.6032 
 
 Surface and Volume Properties
  Accessible surface: 301.821  Positive charged surface: 153.439  Negative charged surface: 148.382  Volume: 107.625
  Hydrophobic surface: 125.973  Hydrophilic surface: 175.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.