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ASINEX-ZINC00280940

 MMsINC code: MMs00107174
Type: Tautomer
Formula: C14H13N3
SMILES:   [nH]1c2c(nc1-c1cc(N)ccc1)cc(cc2)C
InChI:   InChI=1/C14H13N3/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -4.68504  SlogP: 3.12052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0037262  Sterimol/B1: 2.10321  Sterimol/B2: 2.51219  Sterimol/B3: 3.06927
  Sterimol/B4: 5.45164  Sterimol/L: 14.8217 
 
 Surface and Volume Properties
  Accessible surface: 459.138  Positive charged surface: 276.312  Negative charged surface: 182.826  Volume: 223.625
  Hydrophobic surface: 361.829  Hydrophilic surface: 97.309
 
 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:


MMs00107173
ASINEX-ZINC00280940