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ASINEX-ZINC00904174

 MMsINC code: MMs00213918
Type: Tautomer
Formula: C19H19Cl2N3
SMILES:   ClC=1C=Cc2n(C=1)c(NC1CCCCC1)c(n2)-c1ccc(Cl)cc1
InChI:   InChI=1/C19H19Cl2N3/c20-14-8-6-13(7-9-14)18-19(22-16-4-2-1-3-5-16)24-12-15(21)10-11-17(24)23-18/h6-12,16,22H,1-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.288 g/mol  logS: -6.15488  SlogP: 6.121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721873  Sterimol/B1: 2.79642  Sterimol/B2: 3.70808  Sterimol/B3: 5.32129
  Sterimol/B4: 6.16635  Sterimol/L: 15.2501 
 
 Surface and Volume Properties
  Accessible surface: 577.794  Positive charged surface: 292.899  Negative charged surface: 284.895  Volume: 331.375
  Hydrophobic surface: 555.469  Hydrophilic surface: 22.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00213917
ASINEX-ZINC00904174