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PUBCHEM-ZINC03581099

 MMsINC code: MMs03016949
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)c1cc(N)c(NC(=O)C)cc1
InChI:   InChI=1/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -1.28461  SlogP: 0.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170335  Sterimol/B1: 2.25164  Sterimol/B2: 2.54857  Sterimol/B3: 3.10672
  Sterimol/B4: 5.21435  Sterimol/L: 12.73 
 
 Surface and Volume Properties
  Accessible surface: 386.379  Positive charged surface: 237.416  Negative charged surface: 148.963  Volume: 176.75
  Hydrophobic surface: 188.36  Hydrophilic surface: 198.019
 
 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


MMs03016950
PUBCHEM-ZINC03581099