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IBS-ZINC02425428

 MMsINC code: MMs01859938
Type: Ionized
Formula: C11H8N5O4-
SMILES:   O=C\1NC(=NC(=O)/C/1=N\Nc1ccccc1C(=O)[O-])N
InChI:   InChI=1/C11H9N5O4/c12-11-13-8(17)7(9(18)14-11)16-15-6-4-2-1-3-5(6)10(19)20/h1-4,15H,(H,19,20)(H3,12,13,14,17,18)/p-1

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Potential Energy
Epot(MMFF94)=22.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.216 g/mol  logS: -2.90567  SlogP: -2.2109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120601  Sterimol/B1: 2.27716  Sterimol/B2: 3.19359  Sterimol/B3: 3.59078
  Sterimol/B4: 5.84014  Sterimol/L: 14.6897 
 
 Surface and Volume Properties
  Accessible surface: 462.284  Positive charged surface: 240.048  Negative charged surface: 222.236  Volume: 222
  Hydrophobic surface: 160.715  Hydrophilic surface: 301.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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MMs01859937
IBS-ZINC02425428