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PUBCHEM-ZINC06185472

 MMsINC code: MMs03586490
Type: Neutral
Formula: C15H21N4-
SMILES:   n1c/2cccc1\C(=N\CCC[N-]CCC\N=C\2/C)\C
InChI:   InChI=1/C15H21N4/c1-12-14-6-3-7-15(19-14)13(2)18-11-5-9-16-8-4-10-17-12/h3,6-7H,4-5,8-11H2,1-2H3/q-1/b17-12-,18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.361 g/mol  logS: -1.59037  SlogP: 2.8671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548527  Sterimol/B1: 2.54793  Sterimol/B2: 3.42062  Sterimol/B3: 4.23897
  Sterimol/B4: 6.7315  Sterimol/L: 12.5207 
 
 Surface and Volume Properties
  Accessible surface: 477.87  Positive charged surface: 334.944  Negative charged surface: 142.926  Volume: 269.875
  Hydrophobic surface: 426.783  Hydrophilic surface: 51.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  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


MMs03586491
PUBCHEM-ZINC06185472