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PUBCHEM-ZINC06933337

 MMsINC code: MMs03906614
Type: Neutral
Formula: C16H13N3O4
SMILES:   OC=1N(C)C(=O)C(C#N)=C(C)C=1\C=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C16H13N3O4/c1-9-12(7-17)14(20)19(2)15(21)13(9)8-18-11-5-3-4-10(6-11)16(22)23/h3-6,8,21H,1-2H3,(H,22,23)/b18-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.297 g/mol  logS: -3.19517  SlogP: 2.16878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417263  Sterimol/B1: 2.02722  Sterimol/B2: 2.66477  Sterimol/B3: 3.74619
  Sterimol/B4: 7.50521  Sterimol/L: 16.2897 
 
 Surface and Volume Properties
  Accessible surface: 541.923  Positive charged surface: 322.847  Negative charged surface: 219.075  Volume: 280.375
  Hydrophobic surface: 304.551  Hydrophilic surface: 237.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03906615
PUBCHEM-ZINC06933337