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NCID-ZINC01706882

 MMsINC code: MMs02335299
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC(=O)c1cc(NC(=O)CO)cc(N)c1
InChI:   InChI=1/C9H10N2O4/c10-6-1-5(9(14)15)2-7(3-6)11-8(13)4-12/h1-3,12H,4,10H2,(H,11,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.07471  SlogP: -0.1022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195542  Sterimol/B1: 2.42475  Sterimol/B2: 2.53623  Sterimol/B3: 4.218
  Sterimol/B4: 5.27454  Sterimol/L: 13.5952 
 
 Surface and Volume Properties
  Accessible surface: 406.091  Positive charged surface: 264.915  Negative charged surface: 141.176  Volume: 181.75
  Hydrophobic surface: 147.93  Hydrophilic surface: 258.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02335300
NCID-ZINC01706882