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CHEMBLOCK-ZINC04183291

 MMsINC code: MMs00545695
Type: Ionized
Formula: C13H10N3O4-
SMILES:   O=C([O-])c1cc([N+](=O)[O-])c(NCc2cccnc2)cc1
InChI:   InChI=1/C13H11N3O4/c17-13(18)10-3-4-11(12(6-10)16(19)20)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.24 g/mol  logS: -2.71118  SlogP: 1.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479033  Sterimol/B1: 2.23522  Sterimol/B2: 4.17157  Sterimol/B3: 4.4266
  Sterimol/B4: 4.55126  Sterimol/L: 15.6215 
 
 Surface and Volume Properties
  Accessible surface: 474.672  Positive charged surface: 237.871  Negative charged surface: 236.802  Volume: 237.375
  Hydrophobic surface: 285.081  Hydrophilic surface: 189.591
 
 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:


MMs00545694
CHEMBLOCK-ZINC04183291