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NCID-ZINC01629044

 MMsINC code: MMs02274688
Type: Neutral
Formula: C14H16N2O3
SMILES:   O=C1NC(=O)N(C=C1C)Cc1ccccc1CCO
InChI:   InChI=1/C14H16N2O3/c1-10-8-16(14(19)15-13(10)18)9-12-5-3-2-4-11(12)6-7-17/h2-5,8,17H,6-7,9H2,1H3,(H,15,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -1.9244  SlogP: 1.44337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185007  Sterimol/B1: 2.34146  Sterimol/B2: 3.89634  Sterimol/B3: 6.05801
  Sterimol/B4: 6.24104  Sterimol/L: 12.5074 
 
 Surface and Volume Properties
  Accessible surface: 482.269  Positive charged surface: 291.166  Negative charged surface: 191.103  Volume: 246.5
  Hydrophobic surface: 311.175  Hydrophilic surface: 171.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.