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PUBCHEM-ZINC00480255

 MMsINC code: MMs02689475
Type: Neutral
Formula: C17H9N3O4
SMILES:   O=C1N(C(=O)c2c3c1cc([N+](=O)[O-])cc3ccc2)c1cccnc1
InChI:   InChI=1/C17H9N3O4/c21-16-13-5-1-3-10-7-12(20(23)24)8-14(15(10)13)17(22)19(16)11-4-2-6-18-9-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.276 g/mol  logS: -5.16856  SlogP: 2.9436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507221  Sterimol/B1: 2.48784  Sterimol/B2: 3.4534  Sterimol/B3: 3.79402
  Sterimol/B4: 8.8623  Sterimol/L: 15.0589 
 
 Surface and Volume Properties
  Accessible surface: 492.91  Positive charged surface: 239.094  Negative charged surface: 244.543  Volume: 270.625
  Hydrophobic surface: 336.271  Hydrophilic surface: 156.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.