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NCID-ZINC01705808

 MMsINC code: MMs02334286
Type: Tautomer
Formula: C12H22N6+4
SMILES:   [nH+]1cc[nH]c1C[NH+]1CC[NH+](CC1)Cc1[nH+]cc[nH]1
InChI:   InChI=1/C12H18N6/c1-2-14-11(13-1)9-17-5-7-18(8-6-17)10-12-15-3-4-16-12/h1-4H,5-10H2,(H,13,14)(H,15,16)/p+4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.35 g/mol  logS: 0.15452  SlogP: -3.0126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748934  Sterimol/B1: 2.4068  Sterimol/B2: 2.9851  Sterimol/B3: 3.49948
  Sterimol/B4: 6.34458  Sterimol/L: 15.6516 
 
 Surface and Volume Properties
  Accessible surface: 512.232  Positive charged surface: 504.206  Negative charged surface: 8.0256  Volume: 258.875
  Hydrophobic surface: 245.048  Hydrophilic surface: 267.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02334285
NCID-ZINC01705808