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NCID-ZINC05022865

 MMsINC code: MMs02429071
Type: Neutral
Formula: C13H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2OC)C#N
InChI:   InChI=1/C13H14N4O5/c1-21-12-8-6(2-14)3-17(11(8)15-5-16-12)13-10(20)9(19)7(4-18)22-13/h3,5,7,9-10,13,18-20H,4H2,1H3/t7-,9+,10+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=104.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.278 g/mol  logS: -1.98587  SlogP: -0.981416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530938  Sterimol/B1: 3.00529  Sterimol/B2: 3.66701  Sterimol/B3: 5.26202
  Sterimol/B4: 5.28869  Sterimol/L: 14.1744 
 
 Surface and Volume Properties
  Accessible surface: 516.294  Positive charged surface: 379.834  Negative charged surface: 129.944  Volume: 261.875
  Hydrophobic surface: 225.425  Hydrophilic surface: 290.869
 
 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


MMs02429072
NCID-ZINC05022865