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NCID-ZINC01616421

 MMsINC code: MMs02265900
Type: Neutral
Formula: C15H12N4O3
SMILES:   O=C(Nc1ccccc1)c1[n+]([O-])c2c([n+]([O-])c1N)cccc2
InChI:   InChI=1/C15H12N4O3/c16-14-13(15(20)17-10-6-2-1-3-7-10)18(21)11-8-4-5-9-12(11)19(14)22/h1-9H,16H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.286 g/mol  logS: -3.50571  SlogP: 0.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528761  Sterimol/B1: 3.44662  Sterimol/B2: 3.63401  Sterimol/B3: 3.94965
  Sterimol/B4: 5.1426  Sterimol/L: 16.3244 
 
 Surface and Volume Properties
  Accessible surface: 502.073  Positive charged surface: 260.803  Negative charged surface: 241.27  Volume: 259.75
  Hydrophobic surface: 362.991  Hydrophilic surface: 139.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.