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ASINEX-ZINC02573293

 MMsINC code: MMs00275170
Type: Tautomer
Formula: C16H17N3
SMILES:   [nH]1cc(c2c1cccc2)CCNCc1cccnc1
InChI:   InChI=1/C16H17N3/c1-2-6-16-15(5-1)14(12-19-16)7-9-18-11-13-4-3-8-17-10-13/h1-6,8,10,12,18-19H,7,9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -1.98651  SlogP: 3.16157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309955  Sterimol/B1: 2.56258  Sterimol/B2: 3.06883  Sterimol/B3: 3.2118
  Sterimol/B4: 6.82448  Sterimol/L: 16.7801 
 
 Surface and Volume Properties
  Accessible surface: 524.218  Positive charged surface: 353.515  Negative charged surface: 165.984  Volume: 262.125
  Hydrophobic surface: 438.018  Hydrophilic surface: 86.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00275169
ASINEX-ZINC02573293