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IBS-ZINC04729003

 MMsINC code: MMs01889812
Type: Neutral
Formula: C20H18N6O2
SMILES:   O(C)c1ccc(OC)cc1\C=N\Nc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C20H18N6O2/c1-27-16-8-9-18(28-2)14(10-16)11-23-25-19-17-12-24-26(20(17)22-13-21-19)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,22,25)/b23-11+

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Potential Energy
Epot(MMFF94)=137.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.404 g/mol  logS: -5.08688  SlogP: 3.2787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00730267  Sterimol/B1: 2.67303  Sterimol/B2: 2.76882  Sterimol/B3: 3.60529
  Sterimol/B4: 5.89945  Sterimol/L: 21.8333 
 
 Surface and Volume Properties
  Accessible surface: 652.124  Positive charged surface: 469.914  Negative charged surface: 176.508  Volume: 352.375
  Hydrophobic surface: 537.186  Hydrophilic surface: 114.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.