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PUBCHEM-ZINC00579894

 MMsINC code: MMs02709316
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(nc1C(C)c1ccc([N+](=O)[O-])cc1)-c1ccccc1
InChI:   InChI=1/C16H13N3O3/c1-11(12-7-9-14(10-8-12)19(20)21)16-17-15(18-22-16)13-5-3-2-4-6-13/h2-11H,1H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -5.97866  SlogP: 3.7966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108507  Sterimol/B1: 2.2127  Sterimol/B2: 2.71556  Sterimol/B3: 4.59929
  Sterimol/B4: 7.35648  Sterimol/L: 16.4356 
 
 Surface and Volume Properties
  Accessible surface: 529.786  Positive charged surface: 249.762  Negative charged surface: 280.024  Volume: 271.875
  Hydrophobic surface: 383.866  Hydrophilic surface: 145.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.