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CHEMBLOCK-ZINC04632195

 MMsINC code: MMs00567281
Type: Ionized
Formula: C10H7N2O4-
SMILES:   O=C1N(C)C(=O)Nc2c1ccc(c2)C(=O)[O-]
InChI:   InChI=1/C10H8N2O4/c1-12-8(13)6-3-2-5(9(14)15)4-7(6)11-10(12)16/h2-4H,1H3,(H,11,16)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.176 g/mol  logS: -2.06176  SlogP: -0.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0087766  Sterimol/B1: 2.07445  Sterimol/B2: 2.5215  Sterimol/B3: 3.9022
  Sterimol/B4: 4.34789  Sterimol/L: 12.6447 
 
 Surface and Volume Properties
  Accessible surface: 388.773  Positive charged surface: 209.068  Negative charged surface: 179.705  Volume: 183.625
  Hydrophobic surface: 190.079  Hydrophilic surface: 198.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00567280
CHEMBLOCK-ZINC04632195