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CHEMBLOCK-ZINC03876337

 MMsINC code: MMs00540590
Type: Neutral
Formula: C13H16N4O5
SMILES:   O1C(C2OC(OC2C1n1c2N=CNC(=O)c2nc1)(C)C)CO
InChI:   InChI=1/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/t6-,8-,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.294 g/mol  logS: -2.16431  SlogP: -0.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207028  Sterimol/B1: 2.09975  Sterimol/B2: 3.05391  Sterimol/B3: 4.50565
  Sterimol/B4: 8.15987  Sterimol/L: 12.8901 
 
 Surface and Volume Properties
  Accessible surface: 501.395  Positive charged surface: 353.699  Negative charged surface: 147.696  Volume: 262.875
  Hydrophobic surface: 245.431  Hydrophilic surface: 255.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.