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IFLAB-ZINC04355246

 MMsINC code: MMs02046180
Type: Neutral
Formula: C17H10ClFN4O
SMILES:   Clc1cc(-n2ncc3c2ncnc3Oc2cc(F)ccc2)ccc1
InChI:   InChI=1/C17H10ClFN4O/c18-11-3-1-5-13(7-11)23-16-15(9-22-23)17(21-10-20-16)24-14-6-2-4-12(19)8-14/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.745 g/mol  logS: -6.17607  SlogP: 4.4003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382592  Sterimol/B1: 3.13566  Sterimol/B2: 3.4591  Sterimol/B3: 3.8069
  Sterimol/B4: 5.99095  Sterimol/L: 17.2159 
 
 Surface and Volume Properties
  Accessible surface: 564.426  Positive charged surface: 290.692  Negative charged surface: 268.636  Volume: 290.375
  Hydrophobic surface: 503.218  Hydrophilic surface: 61.208
 
 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.