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NCID-ZINC01673383

 MMsINC code: MMs02309290
Type: Tautomer
Formula: C13H22N6
SMILES:   [nH]1c2nc(nc(N(CC)CC)c2nc1)N(CC)CC
InChI:   InChI=1/C13H22N6/c1-5-18(6-2)12-10-11(15-9-14-10)16-13(17-12)19(7-3)8-4/h9H,5-8H2,1-4H3,(H,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.361 g/mol  logS: -3.5486  SlogP: 2.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12375  Sterimol/B1: 2.3797  Sterimol/B2: 2.52667  Sterimol/B3: 4.54467
  Sterimol/B4: 8.5979  Sterimol/L: 13.1447 
 
 Surface and Volume Properties
  Accessible surface: 498.879  Positive charged surface: 407.29  Negative charged surface: 91.5894  Volume: 270.5
  Hydrophobic surface: 338.605  Hydrophilic surface: 160.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02309289
NCID-ZINC01673383