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NCID-ZINC05956547

 MMsINC code: MMs02513548
Type: Neutral
Formula: C14H16ClN5O5
SMILES:   Clc1ncnc2n(cnc12)\C(=N/O)\C1OC2OC(OC2C1OC)(C)C
InChI:   InChI=1/C14H16ClN5O5/c1-14(2)24-9-7(22-3)8(23-13(9)25-14)12(19-21)20-5-18-6-10(15)16-4-17-11(6)20/h4-5,7-9,13,21H,1-3H3/b19-12+/t7-,8-,9+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.765 g/mol  logS: -4.07338  SlogP: 1.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108896  Sterimol/B1: 3.03438  Sterimol/B2: 4.72829  Sterimol/B3: 5.41358
  Sterimol/B4: 6.25401  Sterimol/L: 15.0653 
 
 Surface and Volume Properties
  Accessible surface: 559.213  Positive charged surface: 359.841  Negative charged surface: 199.372  Volume: 303.75
  Hydrophobic surface: 323.833  Hydrophilic surface: 235.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  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.