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IBS-ZINC05215224

 MMsINC code: MMs01931677
Type: Ionized
Formula: C11H20N7O3+
SMILES:   OCCNc1nc(N2CC[NH+](CC2)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C11H19N7O3/c1-16-3-5-17(6-4-16)10-8(18(20)21)9(12)14-11(15-10)13-2-7-19/h19H,2-7H2,1H3,(H3,12,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=50.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.327 g/mol  logS: -1.56678  SlogP: -2.2941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574712  Sterimol/B1: 2.66083  Sterimol/B2: 2.94653  Sterimol/B3: 4.21316
  Sterimol/B4: 6.76499  Sterimol/L: 15.5802 
 
 Surface and Volume Properties
  Accessible surface: 524.188  Positive charged surface: 423.987  Negative charged surface: 100.201  Volume: 269.625
  Hydrophobic surface: 253.194  Hydrophilic surface: 270.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01931676
IBS-ZINC05215224