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PUBCHEM-ZINC00513898

 MMsINC code: MMs02697466
Type: Neutral
Formula: C15H16ClN3O2
SMILES:   Clc1cc(ccc1OCC)C(=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C15H16ClN3O2/c1-4-21-13-6-5-11(8-12(13)16)14(20)19-15-17-9(2)7-10(3)18-15/h5-8H,4H2,1-3H3,(H,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.765 g/mol  logS: -4.59813  SlogP: 3.39784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00773176  Sterimol/B1: 2.37484  Sterimol/B2: 2.51295  Sterimol/B3: 4.89613
  Sterimol/B4: 5.06973  Sterimol/L: 17.7938 
 
 Surface and Volume Properties
  Accessible surface: 568.81  Positive charged surface: 337.84  Negative charged surface: 230.97  Volume: 282.375
  Hydrophobic surface: 473.462  Hydrophilic surface: 95.348
 
 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.