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ENAMINE-ZINC05424715

 MMsINC code: MMs01611434
Type: Neutral
Formula: C15H17N3O
SMILES:   O=C(NC1CCCCC1)c1nc2c(nc1)cccc2
InChI:   InChI=1/C15H17N3O/c19-15(17-11-6-2-1-3-7-11)14-10-16-12-8-4-5-9-13(12)18-14/h4-5,8-11H,1-3,6-7H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -2.45427  SlogP: 2.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04258  Sterimol/B1: 3.13681  Sterimol/B2: 3.4748  Sterimol/B3: 3.57048
  Sterimol/B4: 5.13829  Sterimol/L: 16.1592 
 
 Surface and Volume Properties
  Accessible surface: 493.709  Positive charged surface: 341.201  Negative charged surface: 152.508  Volume: 251.75
  Hydrophobic surface: 413.492  Hydrophilic surface: 80.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.