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IBS-ZINC03945117

 MMsINC code: MMs01872430
Type: Neutral
Formula: C11H9N5O3
SMILES:   O=C1NC(=NN=C1)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H9N5O3/c17-9-6-13-16-11(14-9)15-12-5-7-1-3-8(4-2-7)10(18)19/h1-6H,(H,18,19)(H2,14,15,16,17)/b12-5+

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Potential Energy
Epot(MMFF94)=68.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.225 g/mol  logS: -2.45103  SlogP: -0.2201  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.7547e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09854  Sterimol/B3: 2.55133
  Sterimol/B4: 5.60476  Sterimol/L: 16.6082 
 
 Surface and Volume Properties
  Accessible surface: 463.111  Positive charged surface: 268.921  Negative charged surface: 194.191  Volume: 222.625
  Hydrophobic surface: 171.319  Hydrophilic surface: 291.792
 
 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


MMs01872431
IBS-ZINC03945117