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ASINEX-ZINC00816391

 MMsINC code: MMs00178912
Type: Neutral
Formula: C19H17Cl2N5O2
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C19H17Cl2N5O2/c1-12-15(17(24-28-12)16-13(20)4-2-5-14(16)21)18(27)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h2-7H,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.284 g/mol  logS: -5.62371  SlogP: 3.70922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199556  Sterimol/B1: 2.10383  Sterimol/B2: 4.37175  Sterimol/B3: 4.9254
  Sterimol/B4: 8.9918  Sterimol/L: 15.1668 
 
 Surface and Volume Properties
  Accessible surface: 607.494  Positive charged surface: 356.588  Negative charged surface: 250.906  Volume: 360.875
  Hydrophobic surface: 542.248  Hydrophilic surface: 65.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.