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PUBCHEM-ZINC04774220

 MMsINC code: MMs03169218
Type: Neutral
Formula: C12H15N5O6
SMILES:   O1C(C(OCCO)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H15N5O6/c13-9-5-10(15-3-14-9)17(4-16-5)11-7(20)6(19)8(23-11)12(21)22-2-1-18/h3-4,6-8,11,18-20H,1-2H2,(H2,13,14,15)/t6-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.281 g/mol  logS: -1.37085  SlogP: -2.3413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478525  Sterimol/B1: 2.35838  Sterimol/B2: 2.46572  Sterimol/B3: 4.61896
  Sterimol/B4: 5.42982  Sterimol/L: 17.4395 
 
 Surface and Volume Properties
  Accessible surface: 538.528  Positive charged surface: 418.636  Negative charged surface: 119.892  Volume: 268.125
  Hydrophobic surface: 221.017  Hydrophilic surface: 317.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03169219
PUBCHEM-ZINC04774220