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CHEMBRIDGE-ZINC03903008

 MMsINC code: MMs00757230
Type: Neutral
Formula: C12H11N5O3
SMILES:   O=C1NC(=NN=C1C)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H11N5O3/c1-7-10(18)14-12(17-15-7)16-13-6-8-2-4-9(5-3-8)11(19)20/h2-6H,1H3,(H,19,20)(H2,14,16,17,18)/b13-6+

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Potential Energy
Epot(MMFF94)=73.9041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.252 g/mol  logS: -2.75719  SlogP: 0.17  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00263662  Sterimol/B1: 2.10328  Sterimol/B2: 2.43513  Sterimol/B3: 2.51208
  Sterimol/B4: 5.93317  Sterimol/L: 17.0376 
 
 Surface and Volume Properties
  Accessible surface: 497.804  Positive charged surface: 288.535  Negative charged surface: 209.269  Volume: 238.5
  Hydrophobic surface: 230.635  Hydrophilic surface: 267.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00757231
CHEMBRIDGE-ZINC03903008