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CHEMBRIDGE-ZINC00174473

 MMsINC code: MMs00592996
Type: Neutral
Formula: C18H16N2O3
SMILES:   O(C(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1)C
InChI:   InChI=1/C18H16N2O3/c1-23-18(22)16-14(12-8-4-2-5-9-12)15(19-20-16)17(21)13-10-6-3-7-11-13/h2-11,14,16,20H,1H3/t14-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -4.07414  SlogP: 2.1539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113604  Sterimol/B1: 3.39081  Sterimol/B2: 3.54203  Sterimol/B3: 4.49197
  Sterimol/B4: 6.27802  Sterimol/L: 15.1536 
 
 Surface and Volume Properties
  Accessible surface: 525.455  Positive charged surface: 337.255  Negative charged surface: 188.2  Volume: 289.375
  Hydrophobic surface: 430.678  Hydrophilic surface: 94.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.