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PUBCHEM-ZINC00018051

 MMsINC code: MMs02626707
Type: Neutral
Formula: C15H20ClN7O
SMILES:   Clc1ccc(cc1N=NN(CCO)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C15H20ClN7O/c1-3-11-13(14(17)20-15(18)19-11)9-4-5-10(16)12(8-9)21-22-23(2)6-7-24/h4-5,8,24H,3,6-7H2,1-2H3,(H4,17,18,19,20)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.826 g/mol  logS: -3.9576  SlogP: 2.44657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179024  Sterimol/B1: 2.35303  Sterimol/B2: 4.92744  Sterimol/B3: 6.14186
  Sterimol/B4: 7.5548  Sterimol/L: 14.7829 
 
 Surface and Volume Properties
  Accessible surface: 613.318  Positive charged surface: 438.461  Negative charged surface: 173.915  Volume: 321.5
  Hydrophobic surface: 383.742  Hydrophilic surface: 229.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.