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OAKWOOD-ZINC02585674

 MMsINC code: MMs02547171
Type: Neutral
Formula: C7H18N4+2
SMILES:   [NH3+]CC1CCN(CC1)C(=[NH2+])N
InChI:   InChI=1/C7H16N4/c8-5-6-1-3-11(4-2-6)7(9)10/h6H,1-5,8H2,(H3,9,10)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.249 g/mol  logS: -0.07638  SlogP: -2.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992949  Sterimol/B1: 2.53789  Sterimol/B2: 3.12726  Sterimol/B3: 3.31445
  Sterimol/B4: 4.93139  Sterimol/L: 11.7303 
 
 Surface and Volume Properties
  Accessible surface: 371.317  Positive charged surface: 341.315  Negative charged surface: 30.0021  Volume: 170.25
  Hydrophobic surface: 175.569  Hydrophilic surface: 195.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs02547172
OAKWOOD-ZINC02585674


MMs02547173
OAKWOOD-ZINC02585674