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PUBCHEM-ZINC05886849

 MMsINC code: MMs03429380
Type: Neutral
Formula: C17H22ClN7O2
SMILES:   Clc1ccc(cc1N=NN(CC1OCCO1)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C17H22ClN7O2/c1-3-12-15(16(19)22-17(20)21-12)10-4-5-11(18)13(8-10)23-24-25(2)9-14-26-6-7-27-14/h4-5,8,14H,3,6-7,9H2,1-2H3,(H4,19,20,21,22)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.863 g/mol  logS: -4.47499  SlogP: 2.82717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205325  Sterimol/B1: 2.54467  Sterimol/B2: 3.77684  Sterimol/B3: 7.53058
  Sterimol/B4: 7.62748  Sterimol/L: 15.2026 
 
 Surface and Volume Properties
  Accessible surface: 654.475  Positive charged surface: 480.215  Negative charged surface: 173.317  Volume: 356.75
  Hydrophobic surface: 452.137  Hydrophilic surface: 202.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.