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NCID-ZINC04877194

 MMsINC code: MMs02411327
Type: Neutral
Formula: C16H18N4O8
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C16H18N4O8/c1-7(21)26-10-4-25-16(13(28-9(3)23)12(10)27-8(2)22)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)/t10-,12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.34 g/mol  logS: -2.46894  SlogP: -0.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109207  Sterimol/B1: 3.79383  Sterimol/B2: 3.83505  Sterimol/B3: 4.04246
  Sterimol/B4: 6.67978  Sterimol/L: 16.2619 
 
 Surface and Volume Properties
  Accessible surface: 593.597  Positive charged surface: 388.793  Negative charged surface: 204.804  Volume: 330.875
  Hydrophobic surface: 383.434  Hydrophilic surface: 210.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.