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CHEMDIV-ZINC06753087

 MMsINC code: MMs01016254
Type: Neutral
Formula: C15H23N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2[nH]cnc12)C1CCCCC1
InChI:   InChI=1/C15H22N6/c1-2-4-12(5-3-1)20-6-8-21(9-7-20)15-13-14(17-10-16-13)18-11-19-15/h10-12H,1-9H2,(H,16,17,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.391 g/mol  logS: -3.20409  SlogP: 0.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445336  Sterimol/B1: 2.48209  Sterimol/B2: 3.25658  Sterimol/B3: 3.376
  Sterimol/B4: 6.73157  Sterimol/L: 16.3475 
 
 Surface and Volume Properties
  Accessible surface: 525.849  Positive charged surface: 467.573  Negative charged surface: 58.2767  Volume: 288.25
  Hydrophobic surface: 392.203  Hydrophilic surface: 133.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01016255
CHEMDIV-ZINC06753087


MMs01016256
CHEMDIV-ZINC06753087