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ASINEX-ZINC00241733

 MMsINC code: MMs00097404
Type: Tautomer
Formula: C15H15N3
SMILES:   [nH]1c2c(nc1CCc1ccc(N)cc1)cccc2
InChI:   InChI=1/C15H15N3/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-6,8-9H,7,10,16H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -3.22168  SlogP: 2.93024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235616  Sterimol/B1: 2.8948  Sterimol/B2: 3.03499  Sterimol/B3: 3.31437
  Sterimol/B4: 4.44614  Sterimol/L: 16.727 
 
 Surface and Volume Properties
  Accessible surface: 496.66  Positive charged surface: 313.286  Negative charged surface: 183.374  Volume: 241.875
  Hydrophobic surface: 390.442  Hydrophilic surface: 106.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs00097403
ASINEX-ZINC00241733