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ASINEX-ZINC04133952

 MMsINC code: MMs00309516
Type: Neutral
Formula: C8H9N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)=O)N)C
InChI:   InChI=1/C8H9N5O4/c1-12-5-4(6(16)11-8(12)17)13(2-3(14)15)7(9)10-5/h2H2,1H3,(H2,9,10)(H,14,15)(H,11,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-35.4656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.191 g/mol  logS: -1.11278  SlogP: -0.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711325  Sterimol/B1: 3.06915  Sterimol/B2: 3.11272  Sterimol/B3: 3.7452
  Sterimol/B4: 5.46639  Sterimol/L: 11.9686 
 
 Surface and Volume Properties
  Accessible surface: 404.108  Positive charged surface: 276.18  Negative charged surface: 127.928  Volume: 189.125
  Hydrophobic surface: 110.808  Hydrophilic surface: 293.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00309517
ASINEX-ZINC04133952