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IBS-ZINC00546462

 MMsINC code: MMs01752629
Type: Neutral
Formula: C17H18ClN5O
SMILES:   Clc1cc(C(Nn2cnnc2)c2ccc(N(C)C)cc2)c(O)cc1
InChI:   InChI=1/C17H18ClN5O/c1-22(2)14-6-3-12(4-7-14)17(21-23-10-19-20-11-23)15-9-13(18)5-8-16(15)24/h3-11,17,21,24H,1-2H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.818 g/mol  logS: -3.41023  SlogP: 3.1317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235843  Sterimol/B1: 3.24941  Sterimol/B2: 4.6333  Sterimol/B3: 5.9872
  Sterimol/B4: 7.48487  Sterimol/L: 13.3628 
 
 Surface and Volume Properties
  Accessible surface: 573.475  Positive charged surface: 361.866  Negative charged surface: 211.609  Volume: 319.25
  Hydrophobic surface: 471.239  Hydrophilic surface: 102.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.