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NCID-ZINC05350789

 MMsINC code: MMs02453861
Type: Neutral
Formula: C14H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(N)cc(NN=C(C)C)c2nc1
InChI:   InChI=1/C14H20N6O4/c1-6(2)18-19-7-3-9(15)17-13-10(7)16-5-20(13)14-12(23)11(22)8(4-21)24-14/h3,5,8,11-12,14,21-23H,4H2,1-2H3,(H3,15,17,19)/t8-,11+,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.352 g/mol  logS: -1.44189  SlogP: -0.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463397  Sterimol/B1: 1.969  Sterimol/B2: 3.84153  Sterimol/B3: 3.97903
  Sterimol/B4: 8.19275  Sterimol/L: 17.3891 
 
 Surface and Volume Properties
  Accessible surface: 590.032  Positive charged surface: 446.383  Negative charged surface: 143.649  Volume: 300.5
  Hydrophobic surface: 331.485  Hydrophilic surface: 258.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02453862
NCID-ZINC05350789