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IBS-ZINC05443433

 MMsINC code: MMs01947380
Type: Neutral
Formula: C20H18N6O2
SMILES:   O(C)c1cccc(\C=N\Nc2ncnc3n(cnc23)Cc2ccccc2)c1O
InChI:   InChI=1/C20H18N6O2/c1-28-16-9-5-8-15(18(16)27)10-24-25-19-17-20(22-12-21-19)26(13-23-17)11-14-6-3-2-4-7-14/h2-10,12-13,27H,11H2,1H3,(H,21,22,25)/b24-10+

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Potential Energy
Epot(MMFF94)=119.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.404 g/mol  logS: -4.75557  SlogP: 3.3012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406068  Sterimol/B1: 2.53406  Sterimol/B2: 3.6323  Sterimol/B3: 4.39389
  Sterimol/B4: 6.89645  Sterimol/L: 18.8752 
 
 Surface and Volume Properties
  Accessible surface: 653.15  Positive charged surface: 473.236  Negative charged surface: 179.914  Volume: 351.625
  Hydrophobic surface: 488.643  Hydrophilic surface: 164.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.