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ASINEX-ZINC00124171

 MMsINC code: MMs00079027
Type: Neutral
Formula: C19H14N2O3
SMILES:   O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H14N2O3/c22-18-11-16(13-5-8-14(9-6-13)21(23)24)19-15-4-2-1-3-12(15)7-10-17(19)20-18/h1-10,16H,11H2,(H,20,22)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.332 g/mol  logS: -5.96333  SlogP: 4.2221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11843  Sterimol/B1: 2.49403  Sterimol/B2: 3.30679  Sterimol/B3: 4.14129
  Sterimol/B4: 9.36759  Sterimol/L: 13.727 
 
 Surface and Volume Properties
  Accessible surface: 502.554  Positive charged surface: 241.487  Negative charged surface: 252.764  Volume: 284.25
  Hydrophobic surface: 346.827  Hydrophilic surface: 155.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.