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KEYORGANICS-ZINC01387005

 MMsINC code: MMs02096912
Type: Neutral
Formula: C3H4N2O2
SMILES:   On1cc[n+]([O-])c1
InChI:   InChI=1/C3H4N2O2/c6-4-1-2-5(7)3-4/h1-3,6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.07583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.077 g/mol  logS: 0.06315  SlogP: -0.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185362  Sterimol/B1: 2.10641  Sterimol/B2: 2.21245  Sterimol/B3: 2.48613
  Sterimol/B4: 4.72377  Sterimol/L: 8.28792 
 
 Surface and Volume Properties
  Accessible surface: 251.155  Positive charged surface: 100.303  Negative charged surface: 150.852  Volume: 84.625
  Hydrophobic surface: 65.1531  Hydrophilic surface: 186.0019
 
 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.