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NCID-ZINC01845463

 MMsINC code: MMs02371130
Type: Neutral
Formula: C7H13N5
SMILES:   n1c(C)c(N)c(nc1N(C)C)N
InChI:   InChI=1/C7H13N5/c1-4-5(8)6(9)11-7(10-4)12(2)3/h8H2,1-3H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.216 g/mol  logS: -0.8833  SlogP: 0.01542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298482  Sterimol/B1: 2.27342  Sterimol/B2: 2.51308  Sterimol/B3: 2.51339
  Sterimol/B4: 7.01226  Sterimol/L: 10.6578 
 
 Surface and Volume Properties
  Accessible surface: 373.893  Positive charged surface: 322.528  Negative charged surface: 51.3654  Volume: 167.625
  Hydrophobic surface: 241.786  Hydrophilic surface: 132.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.