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MAYBRIDGE-ZINC00085228

 MMsINC code: MMs02129517
Type: Tautomer
Formula: C13H11N3
SMILES:   [nH]1c2c(nc1-c1ccc(cc1)C)cncc2
InChI:   InChI=1/C13H11N3/c1-9-2-4-10(5-3-9)13-15-11-6-7-14-8-12(11)16-13/h2-8H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.252 g/mol  logS: -3.70602  SlogP: 2.93332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0045358  Sterimol/B1: 2.10598  Sterimol/B2: 2.51221  Sterimol/B3: 3.65759
  Sterimol/B4: 4.20843  Sterimol/L: 14.6749 
 
 Surface and Volume Properties
  Accessible surface: 431.432  Positive charged surface: 279.5  Negative charged surface: 151.932  Volume: 210.5
  Hydrophobic surface: 380.115  Hydrophilic surface: 51.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02129516
MAYBRIDGE-ZINC00085228