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CHEMBLOCK-ZINC04342836

 MMsINC code: MMs00547670
Type: Neutral
Formula: C10H8N2O2
SMILES:   Oc1cc(ccc1)-c1n[nH]cc1C=O
InChI:   InChI=1/C10H8N2O2/c13-6-8-5-11-12-10(8)7-2-1-3-9(14)4-7/h1-6,14H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.86026  SlogP: 1.5948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317091  Sterimol/B1: 2.13759  Sterimol/B2: 2.55943  Sterimol/B3: 2.99351
  Sterimol/B4: 5.2465  Sterimol/L: 11.4106 
 
 Surface and Volume Properties
  Accessible surface: 376.804  Positive charged surface: 208.309  Negative charged surface: 168.495  Volume: 173.125
  Hydrophobic surface: 175.91  Hydrophilic surface: 200.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.