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ENAMINE-ZINC04218663

 MMsINC code: MMs01535661
Type: Neutral
Formula: C16H15N3O2
SMILES:   OC(=O)c1cc(nc2n(ncc12)Cc1ccc(cc1)C)C
InChI:   InChI=1/C16H15N3O2/c1-10-3-5-12(6-4-10)9-19-15-14(8-17-19)13(16(20)21)7-11(2)18-15/h3-8H,9H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -4.06514  SlogP: 3.06104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131147  Sterimol/B1: 2.14995  Sterimol/B2: 4.48115  Sterimol/B3: 5.37352
  Sterimol/B4: 5.78512  Sterimol/L: 14.9092 
 
 Surface and Volume Properties
  Accessible surface: 523.773  Positive charged surface: 336.038  Negative charged surface: 181.477  Volume: 270.875
  Hydrophobic surface: 407.071  Hydrophilic surface: 116.702
 
 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


MMs01535662
ENAMINE-ZINC04218663