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NCID-ZINC05439600

 MMsINC code: MMs02462923
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=Nc2[nH]ccc2C1=O
InChI:   InChI=1/C11H13N3O5/c15-3-6-7(16)8(17)11(19-6)14-4-13-9-5(10(14)18)1-2-12-9/h1-2,4,6-8,11-12,15-17H,3H2/t6-,7+,8+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -0.30081  SlogP: -1.4307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844686  Sterimol/B1: 2.88144  Sterimol/B2: 3.18952  Sterimol/B3: 3.71294
  Sterimol/B4: 5.8848  Sterimol/L: 13.1401 
 
 Surface and Volume Properties
  Accessible surface: 452.053  Positive charged surface: 307.557  Negative charged surface: 144.497  Volume: 226.125
  Hydrophobic surface: 206.977  Hydrophilic surface: 245.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02462924
NCID-ZINC05439600