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NCID-ZINC05023596

 MMsINC code: MMs02429282
Type: Neutral
Formula: C13H16ClN5O4
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(C2OC(OC12)(C)C)CO
InChI:   InChI=1/C13H16ClN5O4/c1-13(2)22-7-5(3-20)21-11(8(7)23-13)19-4-16-6-9(15)17-12(14)18-10(6)19/h4-5,7-8,11,20H,3H2,1-2H3,(H2,15,17,18)/t5-,7+,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.755 g/mol  logS: -3.84829  SlogP: 0.5672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188666  Sterimol/B1: 2.26751  Sterimol/B2: 4.04745  Sterimol/B3: 5.01364
  Sterimol/B4: 7.87651  Sterimol/L: 13.6052 
 
 Surface and Volume Properties
  Accessible surface: 531.433  Positive charged surface: 331.961  Negative charged surface: 199.472  Volume: 282.5
  Hydrophobic surface: 277.028  Hydrophilic surface: 254.405
 
 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.