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ASINEX-ZINC00198127

 MMsINC code: MMs00090659
Type: Tautomer
Formula: C13H15N3
SMILES:   n1c2c(cccc2)c(N)c2CCCN(c12)C
InChI:   InChI=1/C13H15N3/c1-16-8-4-6-10-12(14)9-5-2-3-7-11(9)15-13(10)16/h2-3,5,7H,4,6,8H2,1H3,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.284 g/mol  logS: -2.31861  SlogP: 2.19937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377922  Sterimol/B1: 2.07556  Sterimol/B2: 2.56449  Sterimol/B3: 3.34189
  Sterimol/B4: 7.16391  Sterimol/L: 12.1678 
 
 Surface and Volume Properties
  Accessible surface: 414.165  Positive charged surface: 302.853  Negative charged surface: 106.099  Volume: 215.75
  Hydrophobic surface: 343.377  Hydrophilic surface: 70.788
 
 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:


MMs00090658
ASINEX-ZINC00198127