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CHEMBRIDGE-ZINC04843346

 MMsINC code: MMs00800779
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1nc(nc1CNC(=O)c1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O2/c1-12-3-7-14(8-4-12)17-20-16(23-21-17)11-19-18(22)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -6.0456  SlogP: 3.54984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397589  Sterimol/B1: 2.81393  Sterimol/B2: 3.19936  Sterimol/B3: 4.30155
  Sterimol/B4: 6.55485  Sterimol/L: 19.1932 
 
 Surface and Volume Properties
  Accessible surface: 594.866  Positive charged surface: 331.375  Negative charged surface: 263.491  Volume: 298.125
  Hydrophobic surface: 493.038  Hydrophilic surface: 101.828
 
 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.