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SIAL-ZINC04533492

 MMsINC code: MMs03918727
Type: Neutral
Formula: C12H14N5O6P
SMILES:   P(OCC1OC(n2c3N=Cn4c(ncc4)-c3nc2)CC1O)(O)(O)=O
InChI:   InChI=1/C12H14N5O6P/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18H,3-4H2,(H2,19,20,21)/t7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.32659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.247 g/mol  logS: -1.66026  SlogP: -0.9489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582322  Sterimol/B1: 2.6736  Sterimol/B2: 3.25334  Sterimol/B3: 4.06073
  Sterimol/B4: 6.56417  Sterimol/L: 17.4282 
 
 Surface and Volume Properties
  Accessible surface: 569.665  Positive charged surface: 374.584  Negative charged surface: 195.08  Volume: 282.125
  Hydrophobic surface: 249.476  Hydrophilic surface: 320.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03918728
SIAL-ZINC04533492