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VITASM-ZINC04688104

 MMsINC code: MMs03956677
Type: Neutral
Formula: C14H12N2O3
SMILES:   OC(=O)c1ccc(NC(=O)c2cc(N)ccc2)cc1
InChI:   InChI=1/C14H12N2O3/c15-11-3-1-2-10(8-11)13(17)16-12-6-4-9(5-7-12)14(18)19/h1-8H,15H2,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -3.04515  SlogP: 2.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01289  Sterimol/B1: 2.11249  Sterimol/B2: 2.46866  Sterimol/B3: 3.01353
  Sterimol/B4: 5.49216  Sterimol/L: 16.0452 
 
 Surface and Volume Properties
  Accessible surface: 478.616  Positive charged surface: 270.243  Negative charged surface: 208.372  Volume: 235.875
  Hydrophobic surface: 282.022  Hydrophilic surface: 196.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03956678
VITASM-ZINC04688104