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IBS-ZINC00535761

 MMsINC code: MMs01749370
Type: Tautomer
Formula: C14H13N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C14H13N3O2/c1-18-12-4-3-9(7-13(12)19-2)14-16-10-5-6-15-8-11(10)17-14/h3-8,15H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -3.33286  SlogP: 2.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0071147  Sterimol/B1: 2.37372  Sterimol/B2: 2.37972  Sterimol/B3: 2.55141
  Sterimol/B4: 7.24231  Sterimol/L: 15.6703 
 
 Surface and Volume Properties
  Accessible surface: 490.326  Positive charged surface: 326.247  Negative charged surface: 158.544  Volume: 242.125
  Hydrophobic surface: 412.634  Hydrophilic surface: 77.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01749369
IBS-ZINC00535761