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ASINEX-ZINC00362468

 MMsINC code: MMs00124409
Type: Neutral
Formula: C15H7N3O4
SMILES:   O=C1N(c2ccccc2C#N)C(=O)c2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C15H7N3O4/c16-8-9-3-1-2-4-13(9)17-14(19)11-6-5-10(18(21)22)7-12(11)15(17)20/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.238 g/mol  logS: -4.89975  SlogP: 2.26708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104479  Sterimol/B1: 3.61399  Sterimol/B2: 3.78727  Sterimol/B3: 4.45026
  Sterimol/B4: 5.44303  Sterimol/L: 15.4911 
 
 Surface and Volume Properties
  Accessible surface: 491.789  Positive charged surface: 189.042  Negative charged surface: 302.748  Volume: 246.25
  Hydrophobic surface: 276.301  Hydrophilic surface: 215.488
 
 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.