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MAYBRIDGE-ZINC00111836

MMsINC code: MMs02133617

Type: Ionized
Formula: C11H10N3O2-
SMILES:   O=C([O-])c1cnn(c1C)-c1ccc(N)cc1
InChI:   InChI=1/C11H11N3O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,12H2,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.22 g/mol  logS: -1.80291  SlogP: 0.12642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198853  Sterimol/B1: 2.10678  Sterimol/B2: 2.16004  Sterimol/B3: 2.92761
  Sterimol/B4: 5.89566  Sterimol/L: 13.7671 
 
 Surface and Volume Properties
  Accessible surface: 410.444  Positive charged surface: 231.196  Negative charged surface: 179.248  Volume: 200.625
  Hydrophobic surface: 239.638  Hydrophilic surface: 170.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs02133616
MAYBRIDGE-ZINC00111836