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ASINEX-ZINC04321931

 MMsINC code: MMs00325890
Type: Neutral
Formula: C16H10N4O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H10N4O3/c17-9-11(16-18-13-3-1-2-4-14(13)19-16)7-10-8-12(20(22)23)5-6-15(10)21/h1-8,21H,(H,18,19)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.281 g/mol  logS: -4.69892  SlogP: 3.24088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184762  Sterimol/B1: 2.88312  Sterimol/B2: 3.11966  Sterimol/B3: 4.29494
  Sterimol/B4: 5.2601  Sterimol/L: 16.3128 
 
 Surface and Volume Properties
  Accessible surface: 527.084  Positive charged surface: 248.783  Negative charged surface: 278.302  Volume: 271.625
  Hydrophobic surface: 316.25  Hydrophilic surface: 210.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.