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SPECS-ZINC04085848

 MMsINC code: MMs03936572
Type: Neutral
Formula: C9H15N5O3
SMILES:   O=C1N(C)C(=NC(NC(C)(C)C)=C1[N+](=O)[O-])N
InChI:   InChI=1/C9H15N5O3/c1-9(2,3)12-6-5(14(16)17)7(15)13(4)8(10)11-6/h12H,1-4H3,(H2,10,11)

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Potential Energy
Epot(MMFF94)=24.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.251 g/mol  logS: -2.43741  SlogP: -0.393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0937651  Sterimol/B1: 2.42318  Sterimol/B2: 3.12171  Sterimol/B3: 4.8109
  Sterimol/B4: 6.91403  Sterimol/L: 12.0744 
 
 Surface and Volume Properties
  Accessible surface: 426.17  Positive charged surface: 271.503  Negative charged surface: 154.667  Volume: 214.375
  Hydrophobic surface: 190.533  Hydrophilic surface: 235.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.