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PUBCHEM-ZINC00978424

 MMsINC code: MMs02747970
Type: Neutral
Formula: C14H17N3
SMILES:   n1(c/2c(CCC\C\2=N\N)c2cc(ccc12)C)C
InChI:   InChI=1/C14H17N3/c1-9-6-7-13-11(8-9)10-4-3-5-12(16-15)14(10)17(13)2/h6-8H,3-5,15H2,1-2H3/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.311 g/mol  logS: -2.94879  SlogP: 2.84499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292909  Sterimol/B1: 2.9364  Sterimol/B2: 2.94963  Sterimol/B3: 3.82918
  Sterimol/B4: 5.82149  Sterimol/L: 13.7934 
 
 Surface and Volume Properties
  Accessible surface: 452.888  Positive charged surface: 318.286  Negative charged surface: 128.974  Volume: 235.25
  Hydrophobic surface: 370.452  Hydrophilic surface: 82.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02747971
PUBCHEM-ZINC00978424