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NCID-ZINC01698582

 MMsINC code: MMs02328850
Type: Neutral
Formula: C11H16N5+
SMILES:   [n+]1(c2nc(C)c(nc2c(nc1)N(C)C)C)C
InChI:   InChI=1/C11H16N5/c1-7-8(2)14-11-9(13-7)10(15(3)4)12-6-16(11)5/h6H,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.284 g/mol  logS: -1.55907  SlogP: 0.89134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535685  Sterimol/B1: 2.26987  Sterimol/B2: 2.53884  Sterimol/B3: 3.37643
  Sterimol/B4: 8.417  Sterimol/L: 11.8376 
 
 Surface and Volume Properties
  Accessible surface: 439.424  Positive charged surface: 382.586  Negative charged surface: 56.8373  Volume: 220
  Hydrophobic surface: 358.154  Hydrophilic surface: 81.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.