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OAKWOOD-ZINC04298928

 MMsINC code: MMs02552511
Type: Neutral
Formula: C7H13N3
SMILES:   n1n(CCC)c(cc1N)C
InChI:   InChI=1/C7H13N3/c1-3-4-10-6(2)5-7(8)9-10/h5H,3-4H2,1-2H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.24966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -0.58944  SlogP: 1.45012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07765  Sterimol/B1: 2.52361  Sterimol/B2: 3.1129  Sterimol/B3: 3.17621
  Sterimol/B4: 5.00989  Sterimol/L: 11.1676 
 
 Surface and Volume Properties
  Accessible surface: 353.831  Positive charged surface: 254.879  Negative charged surface: 98.952  Volume: 150.375
  Hydrophobic surface: 227.829  Hydrophilic surface: 126.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.