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CHEMDIV-ZINC00214933

 MMsINC code: MMs00841518
Type: Neutral
Formula: C16H14N2O3
SMILES:   OC1N(NC(=C1)c1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H14N2O3/c19-15-10-14(11-4-2-1-3-5-11)17-18(15)13-8-6-12(7-9-13)16(20)21/h1-10,15,17,19H,(H,20,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.299 g/mol  logS: -2.90834  SlogP: 2.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0060217  Sterimol/B1: 2.58213  Sterimol/B2: 2.73725  Sterimol/B3: 3.39466
  Sterimol/B4: 6.05238  Sterimol/L: 17.2874 
 
 Surface and Volume Properties
  Accessible surface: 514.671  Positive charged surface: 282.322  Negative charged surface: 232.349  Volume: 264.625
  Hydrophobic surface: 349.299  Hydrophilic surface: 165.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00841519
CHEMDIV-ZINC00214933