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SYNCHEM-ZINC02563828

 MMsINC code: MMs03944283
Type: Ionized
Formula: C11H8N3O2-
SMILES:   O=C([O-])c1ccc(cc1)-c1cnc(nc1)N
InChI:   InChI=1/C11H9N3O2/c12-11-13-5-9(6-14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16)(H2,12,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.204 g/mol  logS: -3.26659  SlogP: 0.0893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022021  Sterimol/B1: 2.34223  Sterimol/B2: 2.40845  Sterimol/B3: 2.97803
  Sterimol/B4: 4.72102  Sterimol/L: 14.3081 
 
 Surface and Volume Properties
  Accessible surface: 410.79  Positive charged surface: 226.365  Negative charged surface: 177.711  Volume: 194.875
  Hydrophobic surface: 204.348  Hydrophilic surface: 206.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03944282
SYNCHEM-ZINC02563828