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CHEMBLOCK-ZINC01748317

 MMsINC code: MMs00528705
Type: Neutral
Formula: C9H6N2O4
SMILES:   O=C1NNC(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C9H6N2O4/c12-7-5-2-1-4(9(14)15)3-6(5)8(13)11-10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=47.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.157 g/mol  logS: -1.9073  SlogP: -0.227  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.02869e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 2.99905
  Sterimol/B4: 5.72715  Sterimol/L: 11.8712 
 
 Surface and Volume Properties
  Accessible surface: 352.883  Positive charged surface: 189.642  Negative charged surface: 163.241  Volume: 167.125
  Hydrophobic surface: 104.746  Hydrophilic surface: 248.137
 
 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


MMs00528706
CHEMBLOCK-ZINC01748317