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ASINEX-ZINC00189288

 MMsINC code: MMs00088336
Type: Tautomer
Formula: C14H13N3
SMILES:   [nH]1c2c(nc1Cc1ccccc1)cc(N)cc2
InChI:   InChI=1/C14H13N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -3.16021  SlogP: 2.73587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913789  Sterimol/B1: 2.82744  Sterimol/B2: 2.98869  Sterimol/B3: 4.67972
  Sterimol/B4: 5.28703  Sterimol/L: 13.5529 
 
 Surface and Volume Properties
  Accessible surface: 457.737  Positive charged surface: 287.712  Negative charged surface: 170.025  Volume: 223.75
  Hydrophobic surface: 356.622  Hydrophilic surface: 101.115
 
 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:


MMs00088335
ASINEX-ZINC00189288