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PUBCHEM-ZINC05887390

 MMsINC code: MMs03429730
Type: Neutral
Formula: C17H19N3O2
SMILES:   o1c2c(nc1CNC1=CC(CC)=C(NC1=O)C)cc(cc2)C
InChI:   InChI=1/C17H19N3O2/c1-4-12-8-14(17(21)19-11(12)3)18-9-16-20-13-7-10(2)5-6-15(13)22-16/h5-8,18H,4,9H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -4.06481  SlogP: 3.18992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410739  Sterimol/B1: 2.28369  Sterimol/B2: 3.1349  Sterimol/B3: 4.42294
  Sterimol/B4: 6.77643  Sterimol/L: 17.4907 
 
 Surface and Volume Properties
  Accessible surface: 564.346  Positive charged surface: 361.861  Negative charged surface: 202.485  Volume: 292.875
  Hydrophobic surface: 417.09  Hydrophilic surface: 147.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.