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NCID-ZINC04946451

 MMsINC code: MMs02418108
Type: Neutral
Formula: C13H17N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(COC)C(=O)c2cc1
InChI:   InChI=1/C13H17N3O6/c1-21-6-15-5-14-11-7(12(15)20)2-3-16(11)13-10(19)9(18)8(4-17)22-13/h2-3,5,8-10,13,17-19H,4,6H2,1H3/t8-,9+,10+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=91.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.294 g/mol  logS: -0.04296  SlogP: -1.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515677  Sterimol/B1: 2.41459  Sterimol/B2: 3.65439  Sterimol/B3: 4.17391
  Sterimol/B4: 5.47336  Sterimol/L: 14.983 
 
 Surface and Volume Properties
  Accessible surface: 516.418  Positive charged surface: 370.079  Negative charged surface: 146.339  Volume: 266.125
  Hydrophobic surface: 271.62  Hydrophilic surface: 244.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02418109
NCID-ZINC04946451