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ASINEX-ZINC01344752

 MMsINC code: MMs00241275
Type: Neutral
Formula: C17H11ClFN5O
SMILES:   Clc1cccc(F)c1CN1N=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C17H11ClFN5O/c18-14-7-4-8-15(19)13(14)10-23-17(25)12-9-20-24(16(12)21-22-23)11-5-2-1-3-6-11/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.76 g/mol  logS: -5.01706  SlogP: 4.5859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973659  Sterimol/B1: 3.25708  Sterimol/B2: 3.58725  Sterimol/B3: 4.28847
  Sterimol/B4: 6.66746  Sterimol/L: 15.433 
 
 Surface and Volume Properties
  Accessible surface: 551.146  Positive charged surface: 260.527  Negative charged surface: 290.619  Volume: 299.75
  Hydrophobic surface: 505.578  Hydrophilic surface: 45.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.