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IBS-ZINC04813328

 MMsINC code: MMs01897311
Type: Neutral
Formula: C9H12N4O4
SMILES:   O1CCN(CC1)C=1NC(=O)C([N+](=O)[O-])=C(N=1)C
InChI:   InChI=1/C9H12N4O4/c1-6-7(13(15)16)8(14)11-9(10-6)12-2-4-17-5-3-12/h2-5H2,1H3,(H,10,11,14)

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Potential Energy
Epot(MMFF94)=47.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: -1.82573  SlogP: -0.6874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543494  Sterimol/B1: 2.31161  Sterimol/B2: 3.02025  Sterimol/B3: 3.08816
  Sterimol/B4: 6.42716  Sterimol/L: 12.4097 
 
 Surface and Volume Properties
  Accessible surface: 414.519  Positive charged surface: 283.732  Negative charged surface: 130.787  Volume: 202.5
  Hydrophobic surface: 238.955  Hydrophilic surface: 175.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.