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ENAMINE-ZINC02657992

 MMsINC code: MMs01280286
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(CC(=O)NCC(C)C)c1ncnc2c1cccc2
InChI:   InChI=1/C14H17N3O2/c1-10(2)7-15-13(18)8-19-14-11-5-3-4-6-12(11)16-9-17-14/h3-6,9-10H,7-8H2,1-2H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.39938  SlogP: 1.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196097  Sterimol/B1: 2.38124  Sterimol/B2: 3.6807  Sterimol/B3: 4.21863
  Sterimol/B4: 5.53991  Sterimol/L: 17.03 
 
 Surface and Volume Properties
  Accessible surface: 518.437  Positive charged surface: 355.865  Negative charged surface: 158.396  Volume: 256.625
  Hydrophobic surface: 356.186  Hydrophilic surface: 162.251
 
 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.