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CHEMDIV-ZINC06857918

 MMsINC code: MMs01047528
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1cccc(-n2nc(c3c2nc(cc3C(OC)=O)C2CC2)C)c1C
InChI:   InChI=1/C19H18ClN3O2/c1-10-14(20)5-4-6-16(10)23-18-17(11(2)22-23)13(19(24)25-3)9-15(21-18)12-7-8-12/h4-6,9,12H,7-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -5.56916  SlogP: 4.35474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816614  Sterimol/B1: 2.34866  Sterimol/B2: 3.77833  Sterimol/B3: 4.74298
  Sterimol/B4: 8.40973  Sterimol/L: 15.9159 
 
 Surface and Volume Properties
  Accessible surface: 602.778  Positive charged surface: 357.119  Negative charged surface: 240.696  Volume: 331
  Hydrophobic surface: 520.079  Hydrophilic surface: 82.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.