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ASINEX-ZINC00193974

 MMsINC code: MMs00089400
Type: Neutral
Formula: C10H10N2O3
SMILES:   O=C1N(c2cc(ccc2N1C)C(O)=O)C
InChI:   InChI=1/C10H10N2O3/c1-11-7-4-3-6(9(13)14)5-8(7)12(2)10(11)15/h3-5H,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -1.36397  SlogP: 1.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191926  Sterimol/B1: 2.28722  Sterimol/B2: 2.51259  Sterimol/B3: 2.51303
  Sterimol/B4: 6.76289  Sterimol/L: 12.0512 
 
 Surface and Volume Properties
  Accessible surface: 394.461  Positive charged surface: 274.038  Negative charged surface: 120.423  Volume: 188.625
  Hydrophobic surface: 253.191  Hydrophilic surface: 141.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00089401
ASINEX-ZINC00193974