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IBS-ZINC02425428

 MMsINC code: MMs01859937
Type: Neutral
Formula: C11H9N5O4
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)

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Potential Energy
Epot(MMFF94)=38.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.224 g/mol  logS: -2.64522  SlogP: -0.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00190055  Sterimol/B1: 2.12699  Sterimol/B2: 2.24702  Sterimol/B3: 3.48961
  Sterimol/B4: 6.32762  Sterimol/L: 14.6606 
 
 Surface and Volume Properties
  Accessible surface: 460.2  Positive charged surface: 274.54  Negative charged surface: 185.66  Volume: 223.25
  Hydrophobic surface: 157.395  Hydrophilic surface: 302.805
 
 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


MMs01859938
IBS-ZINC02425428