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NCID-ZINC05160234

 MMsINC code: MMs02445203
Type: Neutral
Formula: C20H20N4O7
SMILES:   O1C(C2OC(OC2C1n1c2N=CNC(=O)c2nc1)(C)C)COC(Oc1ccccc1)=O
InChI:   InChI=1/C20H20N4O7/c1-20(2)30-14-12(8-27-19(26)28-11-6-4-3-5-7-11)29-18(15(14)31-20)24-10-23-13-16(24)21-9-22-17(13)25/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H,21,22,25)/t12-,14+,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.401 g/mol  logS: -4.58417  SlogP: 2.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881567  Sterimol/B1: 2.33591  Sterimol/B2: 3.60208  Sterimol/B3: 6.358
  Sterimol/B4: 7.91199  Sterimol/L: 19.2241 
 
 Surface and Volume Properties
  Accessible surface: 682.422  Positive charged surface: 438.968  Negative charged surface: 243.454  Volume: 371.75
  Hydrophobic surface: 433.387  Hydrophilic surface: 249.035
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.