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ASINEX-ZINC06678472

 MMsINC code: MMs00442659
Type: Neutral
Formula: C13H19N3O
SMILES:   OCCn1c2c(nc1CC(C)C)cc(N)cc2
InChI:   InChI=1/C13H19N3O/c1-9(2)7-13-15-11-8-10(14)3-4-12(11)16(13)5-6-17/h3-4,8-9,17H,5-7,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -2.44143  SlogP: 2.07567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838873  Sterimol/B1: 3.08598  Sterimol/B2: 3.484  Sterimol/B3: 3.54263
  Sterimol/B4: 6.39157  Sterimol/L: 13.5438 
 
 Surface and Volume Properties
  Accessible surface: 465.402  Positive charged surface: 329.601  Negative charged surface: 135.801  Volume: 240
  Hydrophobic surface: 295.276  Hydrophilic surface: 170.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.