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NCID-ZINC01618892

 MMsINC code: MMs02267528
Type: Neutral
Formula: C16H15N3O2
SMILES:   OC(=O)C(C)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C16H15N3O2/c1-12(16(20)21)14-11-17-19(13-7-3-2-4-8-13)15(14)18-9-5-6-10-18/h2-12H,1H3,(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=79.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -2.24378  SlogP: 2.8511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106933  Sterimol/B1: 2.37292  Sterimol/B2: 3.67255  Sterimol/B3: 5.12034
  Sterimol/B4: 6.58819  Sterimol/L: 14.0662 
 
 Surface and Volume Properties
  Accessible surface: 497.915  Positive charged surface: 281.927  Negative charged surface: 215.988  Volume: 269.75
  Hydrophobic surface: 358.243  Hydrophilic surface: 139.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02267529
NCID-ZINC01618892