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ENAMINE-ZINC02023481

 MMsINC code: MMs01247566
Type: Neutral
Formula: C7H15N7
SMILES:   n1c(nc(nc1NCC)NN)NCC
InChI:   InChI=1/C7H15N7/c1-3-9-5-11-6(10-4-2)13-7(12-5)14-8/h3-4,8H2,1-2H3,(H3,9,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-46.1853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.246 g/mol  logS: -2.20357  SlogP: 0.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218091  Sterimol/B1: 2.13022  Sterimol/B2: 2.41247  Sterimol/B3: 2.42219
  Sterimol/B4: 7.51535  Sterimol/L: 14.3946 
 
 Surface and Volume Properties
  Accessible surface: 442.589  Positive charged surface: 355.107  Negative charged surface: 87.482  Volume: 192.875
  Hydrophobic surface: 189.727  Hydrophilic surface: 252.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.