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ASINEX-ZINC00283054

 MMsINC code: MMs00107812
Type: Neutral
Formula: C19H12N2O4
SMILES:   O=C1N(c2ccccc2C)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C19H12N2O4/c1-11-5-2-3-8-15(11)20-18(22)13-7-4-6-12-16(21(24)25)10-9-14(17(12)13)19(20)23/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.315 g/mol  logS: -6.58717  SlogP: 3.85702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107019  Sterimol/B1: 2.20215  Sterimol/B2: 4.70887  Sterimol/B3: 5.05894
  Sterimol/B4: 6.25391  Sterimol/L: 15.6358 
 
 Surface and Volume Properties
  Accessible surface: 515.664  Positive charged surface: 228.591  Negative charged surface: 276.57  Volume: 291.625
  Hydrophobic surface: 393.797  Hydrophilic surface: 121.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.