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PUBCHEM-ZINC06062646

 MMsINC code: MMs03518842
Type: Neutral
Formula: C13H15N3
SMILES:   n1c2c(cccc2)c(N2CCNCC2)cc1
InChI:   InChI=1/C13H15N3/c1-2-4-12-11(3-1)13(5-6-15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.284 g/mol  logS: -1.81661  SlogP: 1.6444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127397  Sterimol/B1: 2.56423  Sterimol/B2: 3.54343  Sterimol/B3: 3.62686
  Sterimol/B4: 7.32958  Sterimol/L: 12.336 
 
 Surface and Volume Properties
  Accessible surface: 424.288  Positive charged surface: 318.931  Negative charged surface: 101.235  Volume: 216.5
  Hydrophobic surface: 360.785  Hydrophilic surface: 63.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03518843
PUBCHEM-ZINC06062646