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ASINEX-ZINC00837262

 MMsINC code: MMs00187101
Type: Neutral
Formula: C22H12N2O4
SMILES:   O=C1N(C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H12N2O4/c25-21-16-9-4-8-15-19(24(27)28)12-11-17(20(15)16)22(26)23(21)18-10-3-6-13-5-1-2-7-14(13)18/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.348 g/mol  logS: -8.30458  SlogP: 4.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149903  Sterimol/B1: 2.76028  Sterimol/B2: 4.5196  Sterimol/B3: 5.21254
  Sterimol/B4: 7.2095  Sterimol/L: 16.0072 
 
 Surface and Volume Properties
  Accessible surface: 557.551  Positive charged surface: 236.091  Negative charged surface: 305.566  Volume: 322.75
  Hydrophobic surface: 431.094  Hydrophilic surface: 126.457
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.