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IBS-ZINC02212041

 MMsINC code: MMs01804291
Type: Tautomer
Formula: C14H19N3O2
SMILES:   O=C1CC(CC(=O)C1\C=N/CCc1nc[nH]c1)(C)C
InChI:   InChI=1/C14H19N3O2/c1-14(2)5-12(18)11(13(19)6-14)8-15-4-3-10-7-16-9-17-10/h7-9,11H,3-6H2,1-2H3,(H,16,17)/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.86844  SlogP: 1.59737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928848  Sterimol/B1: 2.4058  Sterimol/B2: 3.27234  Sterimol/B3: 4.28708
  Sterimol/B4: 5.41615  Sterimol/L: 15.0657 
 
 Surface and Volume Properties
  Accessible surface: 495.924  Positive charged surface: 342.757  Negative charged surface: 153.167  Volume: 258.75
  Hydrophobic surface: 308.098  Hydrophilic surface: 187.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01804290
IBS-ZINC02212041