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NCID-ZINC04556556

 MMsINC code: MMs02391192
Type: Neutral
Formula: C13H17N5O5
SMILES:   O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)N)(C)C)CO
InChI:   InChI=1/C13H17N5O5/c1-13(2)22-7-5(3-19)21-11(8(7)23-13)18-4-15-6-9(18)16-12(14)17-10(6)20/h4-5,7-8,11,19H,3H2,1-2H3,(H3,14,16,17,20)/t5-,7+,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.309 g/mol  logS: -2.21524  SlogP: -0.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199329  Sterimol/B1: 2.22109  Sterimol/B2: 3.55951  Sterimol/B3: 4.71556
  Sterimol/B4: 7.74895  Sterimol/L: 13.2338 
 
 Surface and Volume Properties
  Accessible surface: 516.357  Positive charged surface: 358.288  Negative charged surface: 158.069  Volume: 270.75
  Hydrophobic surface: 206.578  Hydrophilic surface: 309.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.