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ENAMINE-ZINC05704543

MMsINC code: MMs01636592

Type: Neutral
Formula: C15H16ClFN4O2
SMILES:   Clc1cccc(F)c1CC(=O)NNC(=O)Cn1nc(cc1C)C
InChI:   InChI=1/C15H16ClFN4O2/c1-9-6-10(2)21(20-9)8-15(23)19-18-14(22)7-11-12(16)4-3-5-13(11)17/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.77 g/mol  logS: -3.65741  SlogP: 1.94891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359654  Sterimol/B1: 3.0252  Sterimol/B2: 3.16757  Sterimol/B3: 3.85351
  Sterimol/B4: 6.45518  Sterimol/L: 18.5233 
 
 Surface and Volume Properties
  Accessible surface: 591.593  Positive charged surface: 318.985  Negative charged surface: 272.608  Volume: 300
  Hydrophobic surface: 479.097  Hydrophilic surface: 112.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.