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PUBCHEM-ZINC01437936

 MMsINC code: MMs02805666
Type: Neutral
Formula: C14H14N4O
SMILES:   O(c1cc(C(N)=N)c(cc1)C(N)=N)c1ccccc1
InChI:   InChI=1/C14H14N4O/c15-13(16)11-7-6-10(8-12(11)14(17)18)19-9-4-2-1-3-5-9/h1-8H,(H3,15,16)(H3,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.293 g/mol  logS: -4.07335  SlogP: 2.04704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114159  Sterimol/B1: 2.76466  Sterimol/B2: 3.70692  Sterimol/B3: 4.53508
  Sterimol/B4: 5.03902  Sterimol/L: 14.2627 
 
 Surface and Volume Properties
  Accessible surface: 480.387  Positive charged surface: 293.494  Negative charged surface: 186.893  Volume: 244.375
  Hydrophobic surface: 278.291  Hydrophilic surface: 202.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02805667
PUBCHEM-ZINC01437936