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KEYORGANICS-ZINC01388821

 MMsINC code: MMs02098232
Type: Neutral
Formula: C15H10ClF3N4O2
SMILES:   Clc1cc(cnc1N(N1C(=O)c2c(cccc2N)C1=O)C)C(F)(F)F
InChI:   InChI=1/C15H10ClF3N4O2/c1-22(12-9(16)5-7(6-21-12)15(17,18)19)23-13(24)8-3-2-4-10(20)11(8)14(23)25/h2-6H,20H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.718 g/mol  logS: -4.0963  SlogP: 3.2949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159469  Sterimol/B1: 2.13117  Sterimol/B2: 2.87679  Sterimol/B3: 6.10682
  Sterimol/B4: 6.1894  Sterimol/L: 15.02 
 
 Surface and Volume Properties
  Accessible surface: 530.927  Positive charged surface: 262.914  Negative charged surface: 268.013  Volume: 287.125
  Hydrophobic surface: 313.727  Hydrophilic surface: 217.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.