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MAYBRIDGE-ZINC01037275

 MMsINC code: MMs02152111
Type: Neutral
Formula: C15H17Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1n(nc(c1)C)C(C)(C)C
InChI:   InChI=1/C15H17Cl2N3O/c1-9-7-13(20(19-9)15(2,3)4)18-14(21)11-6-5-10(16)8-12(11)17/h5-8H,1-4H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.227 g/mol  logS: -4.75978  SlogP: 4.81712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549324  Sterimol/B1: 2.28501  Sterimol/B2: 3.62405  Sterimol/B3: 3.62454
  Sterimol/B4: 7.9246  Sterimol/L: 15.0569 
 
 Surface and Volume Properties
  Accessible surface: 547.878  Positive charged surface: 265.161  Negative charged surface: 282.717  Volume: 296.625
  Hydrophobic surface: 471.873  Hydrophilic surface: 76.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.