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PUBCHEM-ZINC04171165

 MMsINC code: MMs03095810
Type: Neutral
Formula: C11H9N5O4
SMILES:   O=C1NC(=O)NC(N)=C1N=Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H9N5O4/c12-8-7(9(17)14-11(20)13-8)16-15-6-3-1-5(2-4-6)10(18)19/h1-4H,(H,18,19)(H4,12,13,14,17,20)/b16-15+

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Potential Energy
Epot(MMFF94)=27.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.224 g/mol  logS: -2.3574  SlogP: 0.4357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000375312  Sterimol/B1: 2.10353  Sterimol/B2: 2.22353  Sterimol/B3: 2.71838
  Sterimol/B4: 5.79592  Sterimol/L: 16.0712 
 
 Surface and Volume Properties
  Accessible surface: 462.549  Positive charged surface: 268.193  Negative charged surface: 194.356  Volume: 223.75
  Hydrophobic surface: 156.087  Hydrophilic surface: 306.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03095811
PUBCHEM-ZINC04171165