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PUBCHEM-ZINC06694505

 MMsINC code: MMs03842603
Type: Neutral
Formula: C8H13N5
SMILES:   n1c(N2CCCC2)cc(nc1N)N
InChI:   InChI=1/C8H13N5/c9-6-5-7(12-8(10)11-6)13-3-1-2-4-13/h5H,1-4H2,(H4,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.227 g/mol  logS: -1.43355  SlogP: 0.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647566  Sterimol/B1: 2.88948  Sterimol/B2: 2.95298  Sterimol/B3: 3.18665
  Sterimol/B4: 5.8691  Sterimol/L: 11.0608 
 
 Surface and Volume Properties
  Accessible surface: 375.573  Positive charged surface: 304.688  Negative charged surface: 70.8848  Volume: 176.375
  Hydrophobic surface: 179.967  Hydrophilic surface: 195.606
 
 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.