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IFLAB-ZINC02455788

MMsINC code: MMs01989325

Type: Tautomer
Formula: C14H13N3
SMILES:   n12cc(nc1C=CC=C2C)-c1ccc(N)cc1
InChI:   InChI=1/C14H13N3/c1-10-3-2-4-14-16-13(9-17(10)14)11-5-7-12(15)8-6-11/h2-9H,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.4002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -3.03794  SlogP: 3.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00406832  Sterimol/B1: 1.969  Sterimol/B2: 2.37256  Sterimol/B3: 2.37753
  Sterimol/B4: 6.79725  Sterimol/L: 14.5322 
 
 Surface and Volume Properties
  Accessible surface: 452.944  Positive charged surface: 261.101  Negative charged surface: 191.843  Volume: 227.25
  Hydrophobic surface: 365.523  Hydrophilic surface: 87.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs01989324
IFLAB-ZINC02455788