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SYNCHEM-ZINC02563827

 MMsINC code: MMs03944280
Type: Neutral
Formula: C11H9N3O2
SMILES:   OC(=O)c1cc(ccc1)-c1cnc(nc1)N
InChI:   InChI=1/C11H9N3O2/c12-11-13-5-9(6-14-11)7-2-1-3-8(4-7)10(15)16/h1-6H,(H,15,16)(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=26.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.212 g/mol  logS: -3.00614  SlogP: 1.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.6717e-07  Sterimol/B1: 2.09718  Sterimol/B2: 2.1029  Sterimol/B3: 2.50889
  Sterimol/B4: 6.35998  Sterimol/L: 13.8874 
 
 Surface and Volume Properties
  Accessible surface: 404.814  Positive charged surface: 244.917  Negative charged surface: 148.826  Volume: 193.875
  Hydrophobic surface: 198.608  Hydrophilic surface: 206.206
 
 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


MMs03944281
SYNCHEM-ZINC02563827