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ASINEX-ZINC04358160

 MMsINC code: MMs00327178
Type: Ionized
Formula: C10H15N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC[NH+](C)C
InChI:   InChI=1/C10H14N4O4/c1-12(2)6-5-11-9-4-3-8(13(15)16)7-10(9)14(17)18/h3-4,7,11H,5-6H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.254 g/mol  logS: -2.6353  SlogP: 0.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324334  Sterimol/B1: 2.36526  Sterimol/B2: 3.792  Sterimol/B3: 4.55273
  Sterimol/B4: 4.66873  Sterimol/L: 15.3538 
 
 Surface and Volume Properties
  Accessible surface: 473.663  Positive charged surface: 279.801  Negative charged surface: 193.863  Volume: 227.75
  Hydrophobic surface: 254.537  Hydrophilic surface: 219.126
 
 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:


MMs00327177
ASINEX-ZINC04358160