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ASINEX-ZINC04182405

 MMsINC code: MMs00315728
Type: Ionized
Formula: C13H9N4O6-
SMILES:   O=C([O-])c1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1
InChI:   InChI=1/C13H10N4O6/c18-13(19)9-4-10(16(20)21)12(11(5-9)17(22)23)15-7-8-2-1-3-14-6-8/h1-6,15H,7H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.237 g/mol  logS: -3.50141  SlogP: 1.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741991  Sterimol/B1: 3.3922  Sterimol/B2: 3.70842  Sterimol/B3: 5.0248
  Sterimol/B4: 5.14236  Sterimol/L: 14.9611 
 
 Surface and Volume Properties
  Accessible surface: 494.1  Positive charged surface: 206.609  Negative charged surface: 287.492  Volume: 256.25
  Hydrophobic surface: 235.69  Hydrophilic surface: 258.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00315727
ASINEX-ZINC04182405