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ASINEX-ZINC03877750

 MMsINC code: MMs00291119
Type: Ionized
Formula: C12H19N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC[NH+](CC)CC
InChI:   InChI=1/C12H18N4O4/c1-3-14(4-2)8-7-13-11-6-5-10(15(17)18)9-12(11)16(19)20/h5-6,9,13H,3-4,7-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -3.28972  SlogP: 0.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071527  Sterimol/B1: 2.18955  Sterimol/B2: 2.79102  Sterimol/B3: 4.51577
  Sterimol/B4: 6.99408  Sterimol/L: 15.4227 
 
 Surface and Volume Properties
  Accessible surface: 518.195  Positive charged surface: 285.935  Negative charged surface: 232.26  Volume: 263.5
  Hydrophobic surface: 301.66  Hydrophilic surface: 216.535
 
 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:


MMs00291118
ASINEX-ZINC03877750