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IBS-ZINC05348002

 MMsINC code: MMs01942810
Type: Neutral
Formula: C14H13N3O
SMILES:   o1c2ncnc(Nc3ccccc3)c2c(C)c1C
InChI:   InChI=1/C14H13N3O/c1-9-10(2)18-14-12(9)13(15-8-16-14)17-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=55.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -4.90301  SlogP: 3.58324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294286  Sterimol/B1: 2.03902  Sterimol/B2: 2.54941  Sterimol/B3: 2.84904
  Sterimol/B4: 7.22135  Sterimol/L: 14.5962 
 
 Surface and Volume Properties
  Accessible surface: 456.134  Positive charged surface: 278.219  Negative charged surface: 172.614  Volume: 232.625
  Hydrophobic surface: 364.335  Hydrophilic surface: 91.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.