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ASINEX-ZINC03864409

 MMsINC code: MMs00290652
Type: Ionized
Formula: C10H10N3O6-
SMILES:   O=C([O-])CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H11N3O6/c14-10(15)2-1-5-11-8-4-3-7(12(16)17)6-9(8)13(18)19/h3-4,6,11H,1-2,5H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.205 g/mol  logS: -3.10178  SlogP: 0.445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178252  Sterimol/B1: 2.4124  Sterimol/B2: 2.53489  Sterimol/B3: 2.55274
  Sterimol/B4: 6.65895  Sterimol/L: 15.8808 
 
 Surface and Volume Properties
  Accessible surface: 456.497  Positive charged surface: 187.551  Negative charged surface: 268.946  Volume: 216
  Hydrophobic surface: 196.847  Hydrophilic surface: 259.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  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:


MMs00290651
ASINEX-ZINC03864409