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NCID-ZINC01708320

 MMsINC code: MMs02336172
Type: Neutral
Formula: C9H12N4O6
SMILES:   O=C1NC(=O)N(C=C1[N+](=O)[O-])CC(N)C(OCC)=O
InChI:   InChI=1/C9H12N4O6/c1-2-19-8(15)5(10)3-12-4-6(13(17)18)7(14)11-9(12)16/h4-5H,2-3,10H2,1H3,(H,11,14,16)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.217 g/mol  logS: -1.56006  SlogP: -1.4533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0445514  Sterimol/B1: 2.71859  Sterimol/B2: 3.42471  Sterimol/B3: 3.89
  Sterimol/B4: 5.43545  Sterimol/L: 14.7746 
 
 Surface and Volume Properties
  Accessible surface: 464.651  Positive charged surface: 261.549  Negative charged surface: 203.102  Volume: 219.5
  Hydrophobic surface: 173.247  Hydrophilic surface: 291.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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.