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APOLLO-ZINC00163989

 MMsINC code: MMs00047416
Type: Neutral
Formula: C9H6N4O2
SMILES:   o1[n+]([O-])c2c(n1)c1cc(nnc1cc2)C
InChI:   InChI=1/C9H6N4O2/c1-5-4-6-7(11-10-5)2-3-8-9(6)12-15-13(8)14/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.173 g/mol  logS: -3.06757  SlogP: 0.71282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102238  Sterimol/B1: 2.09762  Sterimol/B2: 2.51188  Sterimol/B3: 3.77855
  Sterimol/B4: 4.85398  Sterimol/L: 12.5037 
 
 Surface and Volume Properties
  Accessible surface: 367.617  Positive charged surface: 143.598  Negative charged surface: 218.427  Volume: 170.5
  Hydrophobic surface: 231.538  Hydrophilic surface: 136.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.