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OAKWOOD-ZINC04294505

 MMsINC code: MMs02552152
Type: Neutral
Formula: C19H17N3O2
SMILES:   OC(=O)c1c2c(nc(c1)C1CC1)n(nc2C1CC1)-c1ccccc1
InChI:   InChI=1/C19H17N3O2/c23-19(24)14-10-15(11-6-7-11)20-18-16(14)17(12-8-9-12)21-22(18)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.56357  SlogP: 3.8735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750217  Sterimol/B1: 2.81487  Sterimol/B2: 3.66869  Sterimol/B3: 4.417
  Sterimol/B4: 8.84594  Sterimol/L: 13.4898 
 
 Surface and Volume Properties
  Accessible surface: 569.233  Positive charged surface: 337.723  Negative charged surface: 226.364  Volume: 307.125
  Hydrophobic surface: 397.194  Hydrophilic surface: 172.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02552153
OAKWOOD-ZINC04294505