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ASINEX-ZINC03909511

 MMsINC code: MMs00294506
Type: Neutral
Formula: C7H8N4O6
SMILES:   O(C(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])CC
InChI:   InChI=1/C7H8N4O6/c1-2-17-6(12)4-9-3-5(10(13)14)8-7(9)11(15)16/h3H,2,4H2,1H3

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Potential Energy
Epot(MMFF94)=70.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.163 g/mol  logS: -3.11195  SlogP: 0.529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0704182  Sterimol/B1: 2.81493  Sterimol/B2: 3.46324  Sterimol/B3: 3.87286
  Sterimol/B4: 5.65022  Sterimol/L: 14.1477 
 
 Surface and Volume Properties
  Accessible surface: 426.128  Positive charged surface: 196.046  Negative charged surface: 230.082  Volume: 187.25
  Hydrophobic surface: 158.828  Hydrophilic surface: 267.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.