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PUBCHEM-ZINC06564636

 MMsINC code: MMs03799063
Type: Neutral
Formula: C11H17N5O5
SMILES:   O=C1NC(=NC(N(CC(OCC)=O)C)=C1[N+](=O)[O-])N(C)C
InChI:   InChI=1/C11H17N5O5/c1-5-21-7(17)6-15(4)9-8(16(19)20)10(18)13-11(12-9)14(2)3/h5-6H2,1-4H3,(H,12,13,18)

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Potential Energy
Epot(MMFF94)=50.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.287 g/mol  logS: -2.21612  SlogP: -1.0255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139027  Sterimol/B1: 2.55051  Sterimol/B2: 3.77417  Sterimol/B3: 5.06432
  Sterimol/B4: 7.42386  Sterimol/L: 13.6605 
 
 Surface and Volume Properties
  Accessible surface: 520.788  Positive charged surface: 394.915  Negative charged surface: 125.874  Volume: 264.5
  Hydrophobic surface: 336.045  Hydrophilic surface: 184.743
 
 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.