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IBS-ZINC00522582

 MMsINC code: MMs01745488
Type: Neutral
Formula: C20H20N4O2
SMILES:   O(CC)c1ccc(cc1)C1n2ncnc2NC(=C1)c1ccc(OC)cc1
InChI:   InChI=1/C20H20N4O2/c1-3-26-17-10-6-15(7-11-17)19-12-18(23-20-21-13-22-24(19)20)14-4-8-16(25-2)9-5-14/h4-13,19H,3H2,1-2H3,(H,21,22,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=105.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -4.95957  SlogP: 3.8369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107524  Sterimol/B1: 2.29162  Sterimol/B2: 2.86924  Sterimol/B3: 5.47318
  Sterimol/B4: 10.1988  Sterimol/L: 17.5504 
 
 Surface and Volume Properties
  Accessible surface: 624.225  Positive charged surface: 425.983  Negative charged surface: 198.242  Volume: 335.125
  Hydrophobic surface: 478.197  Hydrophilic surface: 146.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.