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NCID-ZINC01705808

 MMsINC code: MMs02334287
Type: Ionized
Formula: C12H19N6+
SMILES:   [NH+]1(CCN(CC1)Cc1[nH]ccn1)Cc1[nH]ccn1
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+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.326 g/mol  logS: 0.08135  SlogP: -0.4337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880557  Sterimol/B1: 2.97047  Sterimol/B2: 3.41891  Sterimol/B3: 3.45408
  Sterimol/B4: 5.70031  Sterimol/L: 15.4009 
 
 Surface and Volume Properties
  Accessible surface: 497.366  Positive charged surface: 414.593  Negative charged surface: 82.7737  Volume: 249.75
  Hydrophobic surface: 340.721  Hydrophilic surface: 156.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02334285
NCID-ZINC01705808