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CHEMBRIDGE-ZINC04908708

 MMsINC code: MMs00810736
Type: Ionized
Formula: C14H21N4O3+
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])NCCC[NH+]1CCCC1
InChI:   InChI=1/C14H20N4O3/c19-14(15-8-5-11-17-9-3-4-10-17)16-12-6-1-2-7-13(12)18(20)21/h1-2,6-7H,3-5,8-11H2,(H2,15,16,19)/p+1

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Potential Energy
Epot(MMFF94)=25.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.347 g/mol  logS: -2.84607  SlogP: 0.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186901  Sterimol/B1: 2.50593  Sterimol/B2: 3.0682  Sterimol/B3: 3.07189
  Sterimol/B4: 6.69785  Sterimol/L: 18.7475 
 
 Surface and Volume Properties
  Accessible surface: 556.87  Positive charged surface: 375.076  Negative charged surface: 181.794  Volume: 283.75
  Hydrophobic surface: 402.831  Hydrophilic surface: 154.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00810735
CHEMBRIDGE-ZINC04908708