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CHEMBLOCK-ZINC04557730

 MMsINC code: MMs00556622
Type: Neutral
Formula: C10H6N4O3
SMILES:   Oc1ccc(NN=C(C#N)C#N)cc1C(O)=O
InChI:   InChI=1/C10H6N4O3/c11-4-7(5-12)14-13-6-1-2-9(15)8(3-6)10(16)17/h1-3,13,15H,(H,16,17)

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Potential Energy
Epot(MMFF94)=74.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.183 g/mol  logS: -1.9  SlogP: 0.905468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00300358  Sterimol/B1: 2.13077  Sterimol/B2: 2.21911  Sterimol/B3: 3.08608
  Sterimol/B4: 6.10249  Sterimol/L: 13.9289 
 
 Surface and Volume Properties
  Accessible surface: 430.81  Positive charged surface: 219.204  Negative charged surface: 211.606  Volume: 197.625
  Hydrophobic surface: 118.15  Hydrophilic surface: 312.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00556623
CHEMBLOCK-ZINC04557730