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NCID-ZINC04963178

 MMsINC code: MMs02419825
Type: Neutral
Formula: C12H13N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1nc2c(c1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C12H13N3O6/c16-5-9-10(17)11(18)12(21-9)14-4-6-7(13-14)2-1-3-8(6)15(19)20/h1-4,9-12,16-18H,5H2/t9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=124.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.251 g/mol  logS: -1.91643  SlogP: -0.3485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519823  Sterimol/B1: 3.33731  Sterimol/B2: 3.58034  Sterimol/B3: 3.97233
  Sterimol/B4: 5.95374  Sterimol/L: 13.608 
 
 Surface and Volume Properties
  Accessible surface: 490.496  Positive charged surface: 276.772  Negative charged surface: 208.189  Volume: 242.25
  Hydrophobic surface: 234.45  Hydrophilic surface: 256.046
 
 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


MMs02419826
NCID-ZINC04963178