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PUBCHEM-ZINC04123427

 MMsINC code: MMs03092894
Type: Neutral
Formula: C11H17N5O4
SMILES:   O1C(CN(CC1C)c1nc(N)c([N+](=O)[O-])c(OC)n1)C
InChI:   InChI=1/C11H17N5O4/c1-6-4-15(5-7(2)20-6)11-13-9(12)8(16(17)18)10(14-11)19-3/h6-7H,4-5H2,1-3H3,(H2,12,13,14)/t6-,7+

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Potential Energy
Epot(MMFF94)=74.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.288 g/mol  logS: -2.9468  SlogP: 0.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728939  Sterimol/B1: 2.77486  Sterimol/B2: 2.79346  Sterimol/B3: 3.89438
  Sterimol/B4: 7.3565  Sterimol/L: 13.5474 
 
 Surface and Volume Properties
  Accessible surface: 512.158  Positive charged surface: 360.601  Negative charged surface: 151.557  Volume: 249.5
  Hydrophobic surface: 275.354  Hydrophilic surface: 236.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.