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PUBCHEM-ZINC05886862

 MMsINC code: MMs03429393
Type: Neutral
Formula: C16H22ClN7
SMILES:   Clc1ccc(cc1N=NN(CC)CC)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C16H22ClN7/c1-4-12-14(15(18)21-16(19)20-12)10-7-8-11(17)13(9-10)22-23-24(5-2)6-3/h7-9H,4-6H2,1-3H3,(H4,18,19,20,21)/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.854 g/mol  logS: -4.81456  SlogP: 3.86427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167967  Sterimol/B1: 2.35928  Sterimol/B2: 5.28603  Sterimol/B3: 5.88469
  Sterimol/B4: 7.49222  Sterimol/L: 15.3603 
 
 Surface and Volume Properties
  Accessible surface: 620.557  Positive charged surface: 418.155  Negative charged surface: 201.459  Volume: 332.875
  Hydrophobic surface: 390.756  Hydrophilic surface: 229.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.