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PUBCHEM-ZINC05117042

 MMsINC code: MMs03204664
Type: Neutral
Formula: C8H11N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H11N3O6/c12-3-4-5(13)6(14)7(17-4)10-2-1-9-8(10)11(15)16/h1-2,4-7,12-14H,3H2/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=94.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.191 g/mol  logS: -0.83967  SlogP: -1.5017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177367  Sterimol/B1: 2.40341  Sterimol/B2: 2.6839  Sterimol/B3: 4.08053
  Sterimol/B4: 6.15772  Sterimol/L: 12.0014 
 
 Surface and Volume Properties
  Accessible surface: 403.787  Positive charged surface: 254.928  Negative charged surface: 148.859  Volume: 194.25
  Hydrophobic surface: 150.388  Hydrophilic surface: 253.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03204665
PUBCHEM-ZINC05117042