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NCID-ZINC01581316

 MMsINC code: MMs02238718
Type: Neutral
Formula: C9H13N3O4
SMILES:   O(CC)c1nc(OCC)nc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C9H13N3O4/c1-4-15-8-7(12(13)14)6(3)10-9(11-8)16-5-2/h4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=20.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -3.05954  SlogP: 1.49062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505368  Sterimol/B1: 2.24045  Sterimol/B2: 2.86448  Sterimol/B3: 2.86564
  Sterimol/B4: 9.49689  Sterimol/L: 12.3166 
 
 Surface and Volume Properties
  Accessible surface: 452.034  Positive charged surface: 280.45  Negative charged surface: 171.584  Volume: 204.375
  Hydrophobic surface: 276.32  Hydrophilic surface: 175.714
 
 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.