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PUBCHEM-ZINC04114220

 MMsINC code: MMs03092292
Type: Neutral
Formula: C18H24ClN7O2
SMILES:   Clc1ccc(N=Nc2c(nc(nc2NCC(OCC)=O)N(C)C)N(C)C)cc1
InChI:   InChI=1/C18H24ClN7O2/c1-6-28-14(27)11-20-16-15(24-23-13-9-7-12(19)8-10-13)17(25(2)3)22-18(21-16)26(4)5/h7-10H,6,11H2,1-5H3,(H,20,21,22)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.89 g/mol  logS: -4.52575  SlogP: 3.6524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539784  Sterimol/B1: 3.12081  Sterimol/B2: 3.15966  Sterimol/B3: 3.98212
  Sterimol/B4: 12.7619  Sterimol/L: 15.7207 
 
 Surface and Volume Properties
  Accessible surface: 704.967  Positive charged surface: 512.462  Negative charged surface: 192.506  Volume: 380.5
  Hydrophobic surface: 603.892  Hydrophilic surface: 101.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.