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ASINEX-ZINC00851799

 MMsINC code: MMs00192905
Type: Neutral
Formula: C15H13ClFN5O3
SMILES:   Clc1cc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)ccc1F
InChI:   InChI=1/C15H13ClFN5O3/c1-20-13-12(14(24)21(2)15(20)25)22(7-18-13)6-11(23)19-8-3-4-10(17)9(16)5-8/h3-5,7H,6H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.752 g/mol  logS: -3.71403  SlogP: 2.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118932  Sterimol/B1: 3.07699  Sterimol/B2: 3.97043  Sterimol/B3: 5.17591
  Sterimol/B4: 6.12518  Sterimol/L: 16.3174 
 
 Surface and Volume Properties
  Accessible surface: 572.398  Positive charged surface: 356.3  Negative charged surface: 216.098  Volume: 301.75
  Hydrophobic surface: 449.381  Hydrophilic surface: 123.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.