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ASINEX-ZINC00725249

 MMsINC code: MMs00153629
Type: Neutral
Formula: C20H11N3O5
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChI:   InChI=1/C20H11N3O5/c24-18(12-1-4-15(5-2-12)23(27)28)13-3-6-16-17(11-13)20(26)22(19(16)25)14-7-9-21-10-8-14/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.324 g/mol  logS: -5.36349  SlogP: 3.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014635  Sterimol/B1: 2.097  Sterimol/B2: 3.5384  Sterimol/B3: 4.86636
  Sterimol/B4: 6.27592  Sterimol/L: 17.6971 
 
 Surface and Volume Properties
  Accessible surface: 571.32  Positive charged surface: 281.191  Negative charged surface: 290.129  Volume: 316.25
  Hydrophobic surface: 370.284  Hydrophilic surface: 201.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.