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APOLLO-ZINC00160865

 MMsINC code: MMs00045961
Type: Neutral
Formula: C11H10N2O2
SMILES:   OC(=O)c1c2c(nc(C)c1N)cccc2
InChI:   InChI=1/C11H10N2O2/c1-6-10(12)9(11(14)15)7-4-2-3-5-8(7)13-6/h2-5H,12H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -1.97709  SlogP: 1.82362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340471  Sterimol/B1: 2.45784  Sterimol/B2: 2.66757  Sterimol/B3: 3.06963
  Sterimol/B4: 7.44185  Sterimol/L: 10.7119 
 
 Surface and Volume Properties
  Accessible surface: 390.571  Positive charged surface: 222.34  Negative charged surface: 162.913  Volume: 187.75
  Hydrophobic surface: 246.69  Hydrophilic surface: 143.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00045962
APOLLO-ZINC00160865