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ASINEX-ZINC03407206

 MMsINC code: MMs00288703
Type: Neutral
Formula: C13H15N3O2
SMILES:   OC(=O)c1cc(nc2n(ncc12)C(C)C)C1CC1
InChI:   InChI=1/C13H15N3O2/c1-7(2)16-12-10(6-14-16)9(13(17)18)5-11(15-12)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.77924  SlogP: 2.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879345  Sterimol/B1: 2.32219  Sterimol/B2: 4.3519  Sterimol/B3: 4.89264
  Sterimol/B4: 6.54182  Sterimol/L: 12.1379 
 
 Surface and Volume Properties
  Accessible surface: 479.06  Positive charged surface: 321.07  Negative charged surface: 151.77  Volume: 238.25
  Hydrophobic surface: 286.712  Hydrophilic surface: 192.348
 
 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


MMs00288704
ASINEX-ZINC03407206