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MDPI-ZINC04265703

 MMsINC code: MMs02185356
Type: Neutral
Formula: C14H16N2O2
SMILES:   O\N=C(/C=C/c1ccc(cc1)\C=C/C(=N\O)/C)\C
InChI:   InChI=1/C14H16N2O2/c1-11(15-17)3-5-13-7-9-14(10-8-13)6-4-12(2)16-18/h3-10,17-18H,1-2H3/b5-3-,6-4+,15-11+,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.6515  SlogP: 3.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464541  Sterimol/B1: 2.4418  Sterimol/B2: 3.77479  Sterimol/B3: 3.90203
  Sterimol/B4: 4.64719  Sterimol/L: 15.3802 
 
 Surface and Volume Properties
  Accessible surface: 496.316  Positive charged surface: 300.048  Negative charged surface: 196.269  Volume: 246.375
  Hydrophobic surface: 369.966  Hydrophilic surface: 126.35
 
 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.