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PUBCHEM-ZINC00978424

 MMsINC code: MMs02747971
Type: Tautomer
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)=111.818 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: 0.0466792  Sterimol/B1: 2.79906  Sterimol/B2: 3.13534  Sterimol/B3: 4.22003
  Sterimol/B4: 5.44416  Sterimol/L: 12.5975 
 
 Surface and Volume Properties
  Accessible surface: 442.909  Positive charged surface: 305.733  Negative charged surface: 131.299  Volume: 233.125
  Hydrophobic surface: 370.318  Hydrophilic surface: 72.591
 
 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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Parent related molecule:


MMs02747970
PUBCHEM-ZINC00978424