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PUBCHEM-ZINC02013057

 MMsINC code: MMs02850332
Type: Neutral
Formula: C7H13N5
SMILES:   n1c(nc(nc1NC)NC)CC
InChI:   InChI=1/C7H13N5/c1-4-5-10-6(8-2)12-7(9-3)11-5/h4H2,1-3H3,(H2,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-54.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.216 g/mol  logS: -1.44066  SlogP: 0.51737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681009  Sterimol/B1: 2.04365  Sterimol/B2: 3.40325  Sterimol/B3: 4.86248
  Sterimol/B4: 4.86294  Sterimol/L: 10.8332 
 
 Surface and Volume Properties
  Accessible surface: 391.926  Positive charged surface: 336.326  Negative charged surface: 55.5995  Volume: 169
  Hydrophobic surface: 263.193  Hydrophilic surface: 128.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.