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AURORAFEINCHEMIE-ZINC00407595

 MMsINC code: MMs00446810
Type: Neutral
Formula: C12H12N2O3
SMILES:   O=C1NC(C(C(O)=O)=C(N1)C)c1ccccc1
InChI:   InChI=1/C12H12N2O3/c1-7-9(11(15)16)10(14-12(17)13-7)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.10523  SlogP: 1.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195665  Sterimol/B1: 2.89997  Sterimol/B2: 3.74505  Sterimol/B3: 4.46699
  Sterimol/B4: 5.97975  Sterimol/L: 11.4031 
 
 Surface and Volume Properties
  Accessible surface: 418.403  Positive charged surface: 252.034  Negative charged surface: 166.369  Volume: 209.75
  Hydrophobic surface: 255.399  Hydrophilic surface: 163.004
 
 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


MMs00446811
AURORAFEINCHEMIE-ZINC00407595