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IBS-ZINC05026338

 MMsINC code: MMs01914265
Type: Neutral
Formula: C14H10N4O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\n1c2c(nc1)cccc2
InChI:   InChI=1/C14H10N4O3/c19-14-6-5-11(18(20)21)7-10(14)8-16-17-9-15-12-3-1-2-4-13(12)17/h1-9,19H/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.259 g/mol  logS: -4.13401  SlogP: 2.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00145791  Sterimol/B1: 2.1398  Sterimol/B2: 2.15546  Sterimol/B3: 3.97407
  Sterimol/B4: 4.79204  Sterimol/L: 16.6661 
 
 Surface and Volume Properties
  Accessible surface: 491.361  Positive charged surface: 243.791  Negative charged surface: 247.57  Volume: 247
  Hydrophobic surface: 328.089  Hydrophilic surface: 163.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.