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CHEMDIV-ZINC04736658

 MMsINC code: MMs00946385
Type: Neutral
Formula: C20H18FN5O2
SMILES:   Fc1ccc(cc1)C1N2C(NC(=N1)Nc1ccc(OC)cc1)=NC(=CC2=O)C
InChI:   InChI=1/C20H18FN5O2/c1-12-11-17(27)26-18(13-3-5-14(21)6-4-13)24-19(25-20(26)22-12)23-15-7-9-16(28-2)10-8-15/h3-11,18H,1-2H3,(H2,22,23,24,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=40.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.395 g/mol  logS: -4.99798  SlogP: 3.1017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952787  Sterimol/B1: 2.17577  Sterimol/B2: 3.35661  Sterimol/B3: 5.03019
  Sterimol/B4: 10.1989  Sterimol/L: 17.1156 
 
 Surface and Volume Properties
  Accessible surface: 622.733  Positive charged surface: 382.005  Negative charged surface: 240.728  Volume: 345.375
  Hydrophobic surface: 512.74  Hydrophilic surface: 109.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.