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PUBCHEM-ZINC01995722

 MMsINC code: MMs02838902
Type: Neutral
Formula: C20H16N4O2
SMILES:   o1c2cc(ccc2cc1\C=C\c1oc2c(cc(cc2)C(N)=N)c1)C(N)=N
InChI:   InChI=1/C20H16N4O2/c21-19(22)12-3-6-17-14(7-12)9-16(25-17)5-4-15-8-11-1-2-13(20(23)24)10-18(11)26-15/h1-10H,(H3,21,22)(H3,23,24)/b5-4+

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Potential Energy
Epot(MMFF94)=57.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -7.73442  SlogP: 3.91754  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.47919e-08  Sterimol/B1: 2.0975  Sterimol/B2: 2.09936  Sterimol/B3: 2.55828
  Sterimol/B4: 6.26248  Sterimol/L: 21.8927 
 
 Surface and Volume Properties
  Accessible surface: 608.059  Positive charged surface: 339.886  Negative charged surface: 255.952  Volume: 324.125
  Hydrophobic surface: 373.044  Hydrophilic surface: 235.015
 
 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


MMs02838903
PUBCHEM-ZINC01995722