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ASINEX-ZINC04321353

 MMsINC code: MMs00325794
Type: Ionized
Formula: C11H17N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCC[NH+](C)C
InChI:   InChI=1/C11H16N4O4/c1-13(2)7-3-6-12-10-5-4-9(14(16)17)8-11(10)15(18)19/h4-5,8,12H,3,6-7H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=71.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.281 g/mol  logS: -2.83707  SlogP: 0.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250542  Sterimol/B1: 2.31594  Sterimol/B2: 3.14555  Sterimol/B3: 3.6645
  Sterimol/B4: 6.13188  Sterimol/L: 16.6325 
 
 Surface and Volume Properties
  Accessible surface: 506.328  Positive charged surface: 309.742  Negative charged surface: 196.587  Volume: 247.25
  Hydrophobic surface: 284.537  Hydrophilic surface: 221.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00325793
ASINEX-ZINC04321353