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ACROSORGANICS-ZINC00158579

 MMsINC code: MMs00005823
Type: Neutral
Formula: C9H6N2O2
SMILES:   OC(=O)c1nc2c(nc1)cccc2
InChI:   InChI=1/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.159 g/mol  logS: -0.8064  SlogP: 1.328  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.08121e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09865  Sterimol/B3: 3.57768
  Sterimol/B4: 4.22927  Sterimol/L: 11.5159 
 
 Surface and Volume Properties
  Accessible surface: 345.606  Positive charged surface: 197.699  Negative charged surface: 147.907  Volume: 154.125
  Hydrophobic surface: 200.801  Hydrophilic surface: 144.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00005824
ACROSORGANICS-ZINC00158579