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CHEMBRIDGE-ZINC00274081

 MMsINC code: MMs00599895
Type: Neutral
Formula: C17H17N3
SMILES:   n1nc(Nc2ccc(cc2C)C)c2c(cccc2)c1C
InChI:   InChI=1/C17H17N3/c1-11-8-9-16(12(2)10-11)18-17-15-7-5-4-6-14(15)13(3)19-20-17/h4-10H,1-3H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.344 g/mol  logS: -4.8768  SlogP: 4.29866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228878  Sterimol/B1: 2.42159  Sterimol/B2: 3.15806  Sterimol/B3: 3.85096
  Sterimol/B4: 6.18731  Sterimol/L: 14.9579 
 
 Surface and Volume Properties
  Accessible surface: 508.749  Positive charged surface: 288.825  Negative charged surface: 209.969  Volume: 273.375
  Hydrophobic surface: 474.618  Hydrophilic surface: 34.131
 
 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.