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PUBCHEM-ZINC01852249

 MMsINC code: MMs02826280
Type: Neutral
Formula: C14H19N3
SMILES:   [nH]1c2c(nc1CNC1CCCCC1)cccc2
InChI:   InChI=1/C14H19N3/c1-2-6-11(7-3-1)15-10-14-16-12-8-4-5-9-13(12)17-14/h4-5,8-9,11,15H,1-3,6-7,10H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -2.84804  SlogP: 3.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441628  Sterimol/B1: 2.56644  Sterimol/B2: 3.27915  Sterimol/B3: 3.9923
  Sterimol/B4: 4.46869  Sterimol/L: 15.7561 
 
 Surface and Volume Properties
  Accessible surface: 490.478  Positive charged surface: 341.873  Negative charged surface: 148.604  Volume: 241.375
  Hydrophobic surface: 422.581  Hydrophilic surface: 67.897
 
 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


MMs02826281
PUBCHEM-ZINC01852249