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IFLAB-ZINC04479136

 MMsINC code: MMs02052616
Type: Neutral
Formula: C18H12ClFN4O
SMILES:   Clc1cc(-n2ncc3c2N=CN(Cc2ccc(F)cc2)C3=O)ccc1
InChI:   InChI=1/C18H12ClFN4O/c19-13-2-1-3-15(8-13)24-17-16(9-22-24)18(25)23(11-21-17)10-12-4-6-14(20)7-5-12/h1-9,11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.772 g/mol  logS: -5.24408  SlogP: 4.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103461  Sterimol/B1: 2.89641  Sterimol/B2: 4.79733  Sterimol/B3: 5.24443
  Sterimol/B4: 5.52282  Sterimol/L: 15.6627 
 
 Surface and Volume Properties
  Accessible surface: 569.683  Positive charged surface: 277.182  Negative charged surface: 292.501  Volume: 307.75
  Hydrophobic surface: 491.356  Hydrophilic surface: 78.327
 
 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.