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IBS-ZINC05345662

 MMsINC code: MMs01941409
Type: Neutral
Formula: C15H15N3O2
SMILES:   o1c2ncnc(Nc3ccc(OC)cc3)c2c(C)c1C
InChI:   InChI=1/C15H15N3O2/c1-9-10(2)20-15-13(9)14(16-8-17-15)18-11-4-6-12(19-3)7-5-11/h4-8H,1-3H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -4.95339  SlogP: 3.59184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257413  Sterimol/B1: 2.33761  Sterimol/B2: 2.63621  Sterimol/B3: 3.08332
  Sterimol/B4: 7.02193  Sterimol/L: 16.545 
 
 Surface and Volume Properties
  Accessible surface: 500.744  Positive charged surface: 337.573  Negative charged surface: 157.869  Volume: 258
  Hydrophobic surface: 398.477  Hydrophilic surface: 102.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.