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CHEMBRIDGE-ZINC01053012

 MMsINC code: MMs00653509
Type: Neutral
Formula: C19H16BrF3N4O3
SMILES:   Brc1c2n(nc1C(=O)N1CCOCC1)C(=CC(=N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C19H16BrF3N4O3/c1-29-12-4-2-11(3-5-12)13-10-14(19(21,22)23)27-17(24-13)15(20)16(25-27)18(28)26-6-8-30-9-7-26/h2-5,10H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.26 g/mol  logS: -5.67824  SlogP: 4.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165796  Sterimol/B1: 2.95656  Sterimol/B2: 3.31653  Sterimol/B3: 5.15845
  Sterimol/B4: 5.92294  Sterimol/L: 20.4045 
 
 Surface and Volume Properties
  Accessible surface: 654.133  Positive charged surface: 354.582  Negative charged surface: 299.551  Volume: 365.625
  Hydrophobic surface: 492.964  Hydrophilic surface: 161.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.