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PUBCHEM-ZINC01031810

 MMsINC code: MMs02760263
Type: Neutral
Formula: C18H12ClF2N3O2
SMILES:   Clc1ccc(\N=C\c2n(ncc2C(OC)=O)-c2ccc(F)cc2F)cc1
InChI:   InChI=1/C18H12ClF2N3O2/c1-26-18(25)14-9-23-24(16-7-4-12(20)8-15(16)21)17(14)10-22-13-5-2-11(19)3-6-13/h2-10H,1H3/b22-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.762 g/mol  logS: -5.32243  SlogP: 4.3411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646459  Sterimol/B1: 2.53258  Sterimol/B2: 2.77746  Sterimol/B3: 3.39649
  Sterimol/B4: 11.6125  Sterimol/L: 13.4536 
 
 Surface and Volume Properties
  Accessible surface: 591.03  Positive charged surface: 312.972  Negative charged surface: 278.058  Volume: 320.125
  Hydrophobic surface: 536.617  Hydrophilic surface: 54.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.