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PUBCHEM-ZINC01120606

 MMsINC code: MMs02774253
Type: Neutral
Formula: C18H17ClN4O3
SMILES:   Clc1ccc(cc1)-c1cnn(C(=O)Nc2ccc(OC)cc2OC)c1N
InChI:   InChI=1/C18H17ClN4O3/c1-25-13-7-8-15(16(9-13)26-2)22-18(24)23-17(20)14(10-21-23)11-3-5-12(19)6-4-11/h3-10H,20H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.812 g/mol  logS: -5.06089  SlogP: 3.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141875  Sterimol/B1: 1.969  Sterimol/B2: 2.61534  Sterimol/B3: 2.96222
  Sterimol/B4: 8.43876  Sterimol/L: 20.2559 
 
 Surface and Volume Properties
  Accessible surface: 627.214  Positive charged surface: 398.558  Negative charged surface: 228.656  Volume: 333.625
  Hydrophobic surface: 519.684  Hydrophilic surface: 107.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.