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NANOSIN-ZINC04746683

 MMsINC code: MMs02211034
Type: Neutral
Formula: C12H10N2O4
SMILES:   OC(=O)CNC(=O)C(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H10N2O4/c15-10(16)6-14-12(18)11(17)8-5-13-9-4-2-1-3-7(8)9/h1-5,13H,6H2,(H,14,18)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.222 g/mol  logS: -2.1481  SlogP: 0.5514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00388237  Sterimol/B1: 2.37389  Sterimol/B2: 2.37619  Sterimol/B3: 2.49276
  Sterimol/B4: 5.9649  Sterimol/L: 16.0545 
 
 Surface and Volume Properties
  Accessible surface: 447.258  Positive charged surface: 242.86  Negative charged surface: 198.554  Volume: 215.75
  Hydrophobic surface: 221.914  Hydrophilic surface: 225.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02211035
NANOSIN-ZINC04746683