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IFLAB-ZINC04342070

 MMsINC code: MMs02045502
Type: Neutral
Formula: C13H13N3O4
SMILES:   OC(=O)c1ccc(N\C=C(\C(=O)NCCO)/C#N)cc1
InChI:   InChI=1/C13H13N3O4/c14-7-10(12(18)15-5-6-17)8-16-11-3-1-9(2-4-11)13(19)20/h1-4,8,16-17H,5-6H2,(H,15,18)(H,19,20)/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -1.7803  SlogP: 0.312684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00770666  Sterimol/B1: 2.4874  Sterimol/B2: 2.83579  Sterimol/B3: 3.73457
  Sterimol/B4: 4.87145  Sterimol/L: 17.4585 
 
 Surface and Volume Properties
  Accessible surface: 517.463  Positive charged surface: 302.029  Negative charged surface: 215.433  Volume: 250.375
  Hydrophobic surface: 255.242  Hydrophilic surface: 262.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02045503
IFLAB-ZINC04342070