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CHEMBRIDGE-ZINC03912537

 MMsINC code: MMs00757621
Type: Ionized
Formula: C11H19N6O3+
SMILES:   O1CC[NH+](CC1)CCCNc1ncnc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C11H18N6O3/c12-10-9(17(18)19)11(15-8-14-10)13-2-1-3-16-4-6-20-7-5-16/h8H,1-7H2,(H3,12,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=45.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -1.58458  SlogP: -1.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299433  Sterimol/B1: 2.54842  Sterimol/B2: 3.00591  Sterimol/B3: 3.4413
  Sterimol/B4: 6.587  Sterimol/L: 16.7485 
 
 Surface and Volume Properties
  Accessible surface: 516.743  Positive charged surface: 403.183  Negative charged surface: 113.56  Volume: 258.875
  Hydrophobic surface: 272.909  Hydrophilic surface: 243.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00757620
CHEMBRIDGE-ZINC03912537