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CHEMDIV-ZINC06941349

 MMsINC code: MMs01066232
Type: Neutral
Formula: C18H21FN6O
SMILES:   Fc1ccc(Nc2nc(nc3n(ncc23)C)N2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C18H21FN6O/c1-11-9-25(10-12(2)26-11)18-22-16(15-8-20-24(3)17(15)23-18)21-14-6-4-13(19)5-7-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.405 g/mol  logS: -4.93058  SlogP: 3.2188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664148  Sterimol/B1: 2.56578  Sterimol/B2: 2.59541  Sterimol/B3: 3.62274
  Sterimol/B4: 10.4829  Sterimol/L: 14.0304 
 
 Surface and Volume Properties
  Accessible surface: 587.8  Positive charged surface: 416.815  Negative charged surface: 165.015  Volume: 330.625
  Hydrophobic surface: 474.161  Hydrophilic surface: 113.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.