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ENAMINE-ZINC03352360

 MMsINC code: MMs01390403
Type: Neutral
Formula: C16H19N3O2
SMILES:   Oc1nnc(c2c1cccc2)C(=O)NC1CCCCC1C
InChI:   InChI=1/C16H19N3O2/c1-10-6-2-5-9-13(10)17-16(21)14-11-7-3-4-8-12(11)15(20)19-18-14/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H,17,21)(H,19,20)/t10-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.91871  SlogP: 2.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736042  Sterimol/B1: 2.34956  Sterimol/B2: 2.53441  Sterimol/B3: 5.07928
  Sterimol/B4: 6.38674  Sterimol/L: 15.1131 
 
 Surface and Volume Properties
  Accessible surface: 514.72  Positive charged surface: 323.703  Negative charged surface: 179.719  Volume: 275
  Hydrophobic surface: 363.703  Hydrophilic surface: 151.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.