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ENAMINE-ZINC03425474

 MMsINC code: MMs01434158
Type: Neutral
Formula: C12H19N3O2
SMILES:   OCC1N(CCCC1)C(=O)CCn1ccnc1
InChI:   InChI=1/C12H19N3O2/c16-9-11-3-1-2-6-15(11)12(17)4-7-14-8-5-13-10-14/h5,8,10-11,16H,1-4,6-7,9H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=58.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.303 g/mol  logS: -0.38322  SlogP: 0.913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947328  Sterimol/B1: 2.97416  Sterimol/B2: 3.89386  Sterimol/B3: 4.14438
  Sterimol/B4: 5.24405  Sterimol/L: 13.6399 
 
 Surface and Volume Properties
  Accessible surface: 462.758  Positive charged surface: 387.511  Negative charged surface: 75.2476  Volume: 233.375
  Hydrophobic surface: 374.54  Hydrophilic surface: 88.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.