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CHEMBRIDGE-ZINC01053783

 MMsINC code: MMs00653786
Type: Neutral
Formula: C15H10ClFN4O2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)Nc1ncccn1
InChI:   InChI=1/C15H10ClFN4O2/c1-8-11(14(22)20-15-18-6-3-7-19-15)13(21-23-8)12-9(16)4-2-5-10(12)17/h2-7H,1H3,(H,18,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.722 g/mol  logS: -5.24366  SlogP: 3.48482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148722  Sterimol/B1: 2.40535  Sterimol/B2: 3.45189  Sterimol/B3: 4.33677
  Sterimol/B4: 9.51612  Sterimol/L: 13.0247 
 
 Surface and Volume Properties
  Accessible surface: 532.967  Positive charged surface: 282.538  Negative charged surface: 250.429  Volume: 275.125
  Hydrophobic surface: 453.591  Hydrophilic surface: 79.376
 
 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.