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PUBCHEM-ZINC00971518

 MMsINC code: MMs02746687
Type: Neutral
Formula: C21H18FN5O
SMILES:   Fc1ccc(cc1)-c1cc(cnc1)C1c2c(OC(N)=C1C#N)n[nH]c2CCC
InChI:   InChI=1/C21H18FN5O/c1-2-3-17-19-18(16(9-23)20(24)28-21(19)27-26-17)14-8-13(10-25-11-14)12-4-6-15(22)7-5-12/h4-8,10-11,18H,2-3,24H2,1H3,(H,26,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=94.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.407 g/mol  logS: -5.52835  SlogP: 3.78145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140737  Sterimol/B1: 2.52774  Sterimol/B2: 3.93036  Sterimol/B3: 4.34238
  Sterimol/B4: 8.8751  Sterimol/L: 15.3825 
 
 Surface and Volume Properties
  Accessible surface: 582.68  Positive charged surface: 336.997  Negative charged surface: 239.448  Volume: 346.375
  Hydrophobic surface: 352.862  Hydrophilic surface: 229.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.