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CHEMDIV-ZINC04880489

 MMsINC code: MMs00960132
Type: Neutral
Formula: C21H16ClFN4O2
SMILES:   Clc1ccc(cc1)Cn1nc(NC(=O)c2noc(c2)-c2ccc(F)cc2)cc1C
InChI:   InChI=1/C21H16ClFN4O2/c1-13-10-20(25-27(13)12-14-2-6-16(22)7-3-14)24-21(28)18-11-19(29-26-18)15-4-8-17(23)9-5-15/h2-11H,12H2,1H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=83.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.836 g/mol  logS: -6.30119  SlogP: 5.20602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386654  Sterimol/B1: 2.38759  Sterimol/B2: 3.84569  Sterimol/B3: 5.06097
  Sterimol/B4: 7.85934  Sterimol/L: 21.2022 
 
 Surface and Volume Properties
  Accessible surface: 662.684  Positive charged surface: 314.342  Negative charged surface: 348.342  Volume: 364.125
  Hydrophobic surface: 543.085  Hydrophilic surface: 119.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.