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ASINEX-ZINC00376915

 MMsINC code: MMs00126304
Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C)C
InChI:   InChI=1/C10H10N2O2/c1-6-11-8-5-7(10(13)14)3-4-9(8)12(6)2/h3-5H,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.66028  SlogP: 1.93912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153941  Sterimol/B1: 2.101  Sterimol/B2: 2.46725  Sterimol/B3: 2.51207
  Sterimol/B4: 5.26208  Sterimol/L: 12.6118 
 
 Surface and Volume Properties
  Accessible surface: 386.288  Positive charged surface: 240.479  Negative charged surface: 145.81  Volume: 179.75
  Hydrophobic surface: 265.552  Hydrophilic surface: 120.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00126305
ASINEX-ZINC00376915