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NCID-ZINC01729607

 MMsINC code: MMs02352734
Type: Neutral
Formula: C4H6N2O3
SMILES:   O([N+](=O)[O-])C(C#N)(C)C
InChI:   InChI=1/C4H6N2O3/c1-4(2,3-5)9-6(7)8/h1-2H3

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Potential Energy
Epot(MMFF94)=30.3155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.103 g/mol  logS: -1.51582  SlogP: 0.496884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.453493  Sterimol/B1: 2.16875  Sterimol/B2: 2.37519  Sterimol/B3: 4.19702
  Sterimol/B4: 4.87404  Sterimol/L: 9.37064 
 
 Surface and Volume Properties
  Accessible surface: 282.518  Positive charged surface: 114.11  Negative charged surface: 168.409  Volume: 109.5
  Hydrophobic surface: 88.5008  Hydrophilic surface: 194.0172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.