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ASINEX-ZINC00842740

 MMsINC code: MMs00188701
Type: Neutral
Formula: C17H16Cl2N4O
SMILES:   Clc1cc(Cl)cc(\C=N\n2c(c3c(c2C)c(nnc3C)C)C)c1O
InChI:   InChI=1/C17H16Cl2N4O/c1-8-15-10(3)23(11(4)16(15)9(2)22-21-8)20-7-12-5-13(18)6-14(19)17(12)24/h5-7,24H,1-4H3/b20-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.248 g/mol  logS: -4.702  SlogP: 4.55958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090682  Sterimol/B1: 1.969  Sterimol/B2: 4.52603  Sterimol/B3: 4.91955
  Sterimol/B4: 7.73396  Sterimol/L: 15.222 
 
 Surface and Volume Properties
  Accessible surface: 584.898  Positive charged surface: 271.397  Negative charged surface: 302.741  Volume: 321.75
  Hydrophobic surface: 503.352  Hydrophilic surface: 81.546
 
 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.