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NCID-ZINC05084597

 MMsINC code: MMs02438374
Type: Neutral
Formula: C12H13N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1nc2c(cc([N+](=O)[O-])cc2)c1
InChI:   InChI=1/C12H13N3O6/c16-5-9-10(17)11(18)12(21-9)14-4-6-3-7(15(19)20)1-2-8(6)13-14/h1-4,9-12,16-18H,5H2/t9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=121.65 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: 0.0462741  Sterimol/B1: 3.47123  Sterimol/B2: 3.47318  Sterimol/B3: 3.98302
  Sterimol/B4: 5.4691  Sterimol/L: 15.1108 
 
 Surface and Volume Properties
  Accessible surface: 498.305  Positive charged surface: 277.802  Negative charged surface: 214.967  Volume: 245
  Hydrophobic surface: 232.48  Hydrophilic surface: 265.825
 
 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


MMs02438375
NCID-ZINC05084597