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PUBCHEM-ZINC01844863

 MMsINC code: MMs02823433
Type: Neutral
Formula: C20H18N4O2
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1CCc1oc2c(cc(cc2)C(N)=N)c1
InChI:   InChI=1/C20H18N4O2/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-2,5-10H,3-4H2,(H3,21,22)(H3,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -7.35154  SlogP: 3.53228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00696192  Sterimol/B1: 2.69659  Sterimol/B2: 2.76201  Sterimol/B3: 3.18076
  Sterimol/B4: 5.2817  Sterimol/L: 21.9756 
 
 Surface and Volume Properties
  Accessible surface: 620.351  Positive charged surface: 379.072  Negative charged surface: 229.657  Volume: 326.625
  Hydrophobic surface: 373.691  Hydrophilic surface: 246.66
 
 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


MMs02823434
PUBCHEM-ZINC01844863