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IBS-ZINC05111906

 MMsINC code: MMs01923154
Type: Ionized
Formula: C15H26N7O3+
SMILES:   O1C(CN(CC1C)c1nc(N2CC[NH+](CC2)C)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C15H25N7O3/c1-10-8-21(9-11(2)25-10)15-17-13(16)12(22(23)24)14(18-15)20-6-4-19(3)5-7-20/h10-11H,4-9H2,1-3H3,(H2,16,17,18)/p+1/t10-,11+

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Potential Energy
Epot(MMFF94)=83.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.419 g/mol  logS: -2.84617  SlogP: -1.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506358  Sterimol/B1: 3.14869  Sterimol/B2: 3.76182  Sterimol/B3: 5.52811
  Sterimol/B4: 6.04592  Sterimol/L: 16.7352 
 
 Surface and Volume Properties
  Accessible surface: 598.438  Positive charged surface: 480.354  Negative charged surface: 118.084  Volume: 329.75
  Hydrophobic surface: 345.401  Hydrophilic surface: 253.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01923153
IBS-ZINC05111906