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PUBCHEM-ZINC05316003

 MMsINC code: MMs03238206
Type: Neutral
Formula: C13H22N4
SMILES:   N(=C(/N)\c1ccc(N)cc1)/CCN(CC)CC
InChI:   InChI=1/C13H22N4/c1-3-17(4-2)10-9-16-13(15)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H2,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.347 g/mol  logS: -2.00496  SlogP: 1.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908815  Sterimol/B1: 2.00191  Sterimol/B2: 2.33365  Sterimol/B3: 5.05363
  Sterimol/B4: 5.47682  Sterimol/L: 15.9694 
 
 Surface and Volume Properties
  Accessible surface: 513.528  Positive charged surface: 373.543  Negative charged surface: 139.984  Volume: 254.5
  Hydrophobic surface: 350.463  Hydrophilic surface: 163.065
 
 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


MMs03238207
PUBCHEM-ZINC05316003