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NCID-ZINC05082160

 MMsINC code: MMs02437936
Type: Neutral
Formula: C7H11N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncnc1
InChI:   InChI=1/C7H11N3O4/c11-1-4-5(12)6(13)7(14-4)10-3-8-2-9-10/h2-7,11-13H,1H2/t4-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=77.8365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.182 g/mol  logS: 0.55802  SlogP: -2.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206027  Sterimol/B1: 2.4562  Sterimol/B2: 2.66168  Sterimol/B3: 4.11333
  Sterimol/B4: 6.07409  Sterimol/L: 10.1731 
 
 Surface and Volume Properties
  Accessible surface: 378.244  Positive charged surface: 298.392  Negative charged surface: 79.8523  Volume: 171.375
  Hydrophobic surface: 164.647  Hydrophilic surface: 213.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02437937
NCID-ZINC05082160