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PUBCHEM-ZINC03628617

 MMsINC code: MMs03026725
Type: Neutral
Formula: C7H13N3
SMILES:   [nH]1ncc(N(CC)CC)c1
InChI:   InChI=1/C7H13N3/c1-3-10(4-2)7-5-8-9-6-7/h5-6H,3-4H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -0.40275  SlogP: 1.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187832  Sterimol/B1: 2.13142  Sterimol/B2: 2.29696  Sterimol/B3: 3.40804
  Sterimol/B4: 6.59664  Sterimol/L: 9.60201 
 
 Surface and Volume Properties
  Accessible surface: 337.459  Positive charged surface: 245.479  Negative charged surface: 91.9803  Volume: 152.875
  Hydrophobic surface: 193.078  Hydrophilic surface: 144.381
 
 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.