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ENAMINE-ZINC04825339

 MMsINC code: MMs01553467
Type: Neutral
Formula: C14H15N3O3
SMILES:   O1C(=N\C(=C\NN2CCOCC2)\C1=O)c1ccccc1
InChI:   InChI=1/C14H15N3O3/c18-14-12(10-15-17-6-8-19-9-7-17)16-13(20-14)11-4-2-1-3-5-11/h1-5,10,15H,6-9H2/b12-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.70558  SlogP: 0.6682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049489  Sterimol/B1: 3.17212  Sterimol/B2: 3.55443  Sterimol/B3: 3.60636
  Sterimol/B4: 7.03282  Sterimol/L: 15.7892 
 
 Surface and Volume Properties
  Accessible surface: 520.155  Positive charged surface: 351.294  Negative charged surface: 168.861  Volume: 256.375
  Hydrophobic surface: 416.994  Hydrophilic surface: 103.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.