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ASINEX-ZINC04611115

 MMsINC code: MMs00355857
Type: Neutral
Formula: C13H11N5O2
SMILES:   O=[N+]([O-])c1ccccc1N\N=C\N=Nc1ccccc1
InChI:   InChI=1/C13H11N5O2/c19-18(20)13-9-5-4-8-12(13)17-15-10-14-16-11-6-2-1-3-7-11/h1-10,17H/b15-10+,16-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.264 g/mol  logS: -4.14356  SlogP: 3.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00146542  Sterimol/B1: 2.32479  Sterimol/B2: 2.48965  Sterimol/B3: 3.92705
  Sterimol/B4: 5.32597  Sterimol/L: 16.7916 
 
 Surface and Volume Properties
  Accessible surface: 515.313  Positive charged surface: 254.015  Negative charged surface: 261.298  Volume: 246.375
  Hydrophobic surface: 390.96  Hydrophilic surface: 124.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.