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PUBCHEM-ZINC05419503

 MMsINC code: MMs03263304
Type: Neutral
Formula: C14H14N4O2
SMILES:   O=[N+]([O-])c1ccc(N=Nc2cc(C)c(N)cc2C)cc1
InChI:   InChI=1/C14H14N4O2/c1-9-8-14(10(2)7-13(9)15)17-16-11-3-5-12(6-4-11)18(19)20/h3-8H,15H2,1-2H3/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -4.10973  SlogP: 4.20924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00610538  Sterimol/B1: 2.18649  Sterimol/B2: 2.51214  Sterimol/B3: 2.51521
  Sterimol/B4: 7.45447  Sterimol/L: 16.2997 
 
 Surface and Volume Properties
  Accessible surface: 507.931  Positive charged surface: 260.886  Negative charged surface: 247.045  Volume: 257.625
  Hydrophobic surface: 374.425  Hydrophilic surface: 133.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.