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NCID-ZINC05575440

 MMsINC code: MMs02477449
Type: Neutral
Formula: C14H18ClN5O4
SMILES:   Cl\C(=C/CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O)\C
InChI:   InChI=1/C14H18ClN5O4/c1-7(15)2-3-16-12-9-13(18-5-17-12)20(6-19-9)14-11(23)10(22)8(4-21)24-14/h2,5-6,8,10-11,14,21-23H,3-4H2,1H3,(H,16,17,18)/b7-2+/t8-,10+,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.782 g/mol  logS: -2.38227  SlogP: 0.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526192  Sterimol/B1: 2.46584  Sterimol/B2: 4.08707  Sterimol/B3: 4.88074
  Sterimol/B4: 5.35303  Sterimol/L: 17.9769 
 
 Surface and Volume Properties
  Accessible surface: 596.465  Positive charged surface: 419.518  Negative charged surface: 176.947  Volume: 304.875
  Hydrophobic surface: 353.398  Hydrophilic surface: 243.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02477450
NCID-ZINC05575440