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PUBCHEM-ZINC06050132

 MMsINC code: MMs03514752
Type: Neutral
Formula: C14H19N3O3
SMILES:   O(CC=C)c1ccc(cc1OC)/C(=N/NC(=O)N)/CC
InChI:   InChI=1/C14H19N3O3/c1-4-8-20-12-7-6-10(9-13(12)19-3)11(5-2)16-17-14(15)18/h4,6-7,9H,1,5,8H2,2-3H3,(H3,15,17,18)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -2.82238  SlogP: 2.0424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11071  Sterimol/B1: 1.969  Sterimol/B2: 4.31776  Sterimol/B3: 5.6699
  Sterimol/B4: 7.2097  Sterimol/L: 15.103 
 
 Surface and Volume Properties
  Accessible surface: 557.05  Positive charged surface: 374.363  Negative charged surface: 182.687  Volume: 271
  Hydrophobic surface: 324.776  Hydrophilic surface: 232.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.