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ENAMINE-ZINC03378488

 MMsINC code: MMs01405394
Type: Neutral
Formula: C17H11ClFN5O
SMILES:   Clc1cccc(F)c1-c1nn(nn1)CC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H11ClFN5O/c18-12-5-3-6-13(19)16(12)17-21-23-24(22-17)9-15(25)11-8-20-14-7-2-1-4-10(11)14/h1-8,20H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.76 g/mol  logS: -5.33355  SlogP: 3.7632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556448  Sterimol/B1: 2.51528  Sterimol/B2: 3.35976  Sterimol/B3: 4.83461
  Sterimol/B4: 6.64336  Sterimol/L: 17.5429 
 
 Surface and Volume Properties
  Accessible surface: 568.56  Positive charged surface: 259.498  Negative charged surface: 303.219  Volume: 300
  Hydrophobic surface: 445.757  Hydrophilic surface: 122.803
 
 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.