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PUBCHEM-ZINC04879887

 MMsINC code: MMs03181457
Type: Neutral
Formula: C8H12N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1cnc([N+](=O)[O-])c1N
InChI:   InChI=1/C8H12N4O6/c9-6-7(12(16)17)10-2-11(6)8-5(15)4(14)3(1-13)18-8/h2-5,8,13-15H,1,9H2/t3-,4+,5-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.206 g/mol  logS: -0.58133  SlogP: -1.9195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978843  Sterimol/B1: 2.10797  Sterimol/B2: 3.00335  Sterimol/B3: 3.59553
  Sterimol/B4: 6.16503  Sterimol/L: 13.0894 
 
 Surface and Volume Properties
  Accessible surface: 429.604  Positive charged surface: 266.563  Negative charged surface: 163.041  Volume: 205.25
  Hydrophobic surface: 139.15  Hydrophilic surface: 290.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03181458
PUBCHEM-ZINC04879887