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NCID-ZINC01699589

 MMsINC code: MMs02329593
Type: Tautomer
Formula: C14H22ClN5
SMILES:   Clc1ncnc2n(cnc12)C(CCCN(CC)CC)C
InChI:   InChI=1/C14H22ClN5/c1-4-19(5-2)8-6-7-11(3)20-10-18-12-13(15)16-9-17-14(12)20/h9-11H,4-8H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.818 g/mol  logS: -3.69456  SlogP: 3.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784523  Sterimol/B1: 2.06465  Sterimol/B2: 3.23149  Sterimol/B3: 4.61163
  Sterimol/B4: 6.695  Sterimol/L: 16.5377 
 
 Surface and Volume Properties
  Accessible surface: 560.527  Positive charged surface: 380.225  Negative charged surface: 180.302  Volume: 292.75
  Hydrophobic surface: 406.95  Hydrophilic surface: 153.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02329592
NCID-ZINC01699589