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PUBCHEM-ZINC05386207

 MMsINC code: MMs03254891
Type: Neutral
Formula: C15H15N3
SMILES:   [nH]1c2c(nc1CNCc1ccccc1)cccc2
InChI:   InChI=1/C15H15N3/c1-2-6-12(7-3-1)10-16-11-15-17-13-8-4-5-9-14(13)18-15/h1-9,16H,10-11H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -3.1448  SlogP: 3.3855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968088  Sterimol/B1: 2.46934  Sterimol/B2: 3.27439  Sterimol/B3: 4.27859
  Sterimol/B4: 5.34047  Sterimol/L: 15.4026 
 
 Surface and Volume Properties
  Accessible surface: 506.037  Positive charged surface: 309.031  Negative charged surface: 197.007  Volume: 246.125
  Hydrophobic surface: 433.198  Hydrophilic surface: 72.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03254892
PUBCHEM-ZINC05386207