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ENAMINE-ZINC05687489

 MMsINC code: MMs01632703
Type: Neutral
Formula: C14H17N3O
SMILES:   Oc1nc(nc2c1cccc2)CN1CCCCC1
InChI:   InChI=1/C14H17N3O/c18-14-11-6-2-3-7-12(11)15-13(16-14)10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2,(H,15,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.54115  SlogP: 2.5877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992608  Sterimol/B1: 3.10762  Sterimol/B2: 3.48705  Sterimol/B3: 4.14898
  Sterimol/B4: 5.34987  Sterimol/L: 14.1748 
 
 Surface and Volume Properties
  Accessible surface: 474.256  Positive charged surface: 333.927  Negative charged surface: 134.793  Volume: 241.25
  Hydrophobic surface: 380.014  Hydrophilic surface: 94.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01632704
ENAMINE-ZINC05687489