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PUBCHEM-ZINC06371838

 MMsINC code: MMs03690018
Type: Neutral
Formula: C13H18N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2\N=C\N(C)C
InChI:   InChI=1/C13H18N6O4/c1-18(2)6-16-11-7-3-17-19(12(7)15-5-14-11)13-10(22)9(21)8(4-20)23-13/h3,5-6,8-10,13,20-22H,4H2,1-2H3/b16-6+/t8-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: -1.19197  SlogP: -1.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450446  Sterimol/B1: 2.30863  Sterimol/B2: 2.90473  Sterimol/B3: 4.06259
  Sterimol/B4: 7.23827  Sterimol/L: 16.5348 
 
 Surface and Volume Properties
  Accessible surface: 563.993  Positive charged surface: 474.418  Negative charged surface: 84.5614  Volume: 283.75
  Hydrophobic surface: 329.115  Hydrophilic surface: 234.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03690019
PUBCHEM-ZINC06371838