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IBS-ZINC05350095

 MMsINC code: MMs01943513
Type: Neutral
Formula: C15H15N3O
SMILES:   o1c2ncnc(NCc3ccccc3)c2c(C)c1C
InChI:   InChI=1/C15H15N3O/c1-10-11(2)19-15-13(10)14(17-9-18-15)16-8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -4.84705  SlogP: 3.71814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772362  Sterimol/B1: 2.34984  Sterimol/B2: 3.6108  Sterimol/B3: 3.62478
  Sterimol/B4: 7.84545  Sterimol/L: 14.2928 
 
 Surface and Volume Properties
  Accessible surface: 497.964  Positive charged surface: 314.55  Negative charged surface: 177.608  Volume: 253
  Hydrophobic surface: 396.44  Hydrophilic surface: 101.524
 
 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.