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ASINEX-ZINC00801228

 MMsINC code: MMs00170266
Type: Tautomer
Formula: C15H15N3
SMILES:   [nH]1c2c(nc1Cc1ccc(N)cc1)cc(cc2)C
InChI:   InChI=1/C15H15N3/c1-10-2-7-13-14(8-10)18-15(17-13)9-11-3-5-12(16)6-4-11/h2-8H,9,16H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -3.63413  SlogP: 3.04429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882614  Sterimol/B1: 2.44802  Sterimol/B2: 3.53936  Sterimol/B3: 3.91107
  Sterimol/B4: 6.18295  Sterimol/L: 14.2631 
 
 Surface and Volume Properties
  Accessible surface: 489.986  Positive charged surface: 317.968  Negative charged surface: 172.018  Volume: 242.125
  Hydrophobic surface: 388.74  Hydrophilic surface: 101.246
 
 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:


MMs00170265
ASINEX-ZINC00801228