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PUBCHEM-ZINC05013117

 MMsINC code: MMs03189577
Type: Neutral
Formula: C13H14N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=Cn3c(ncc3)-c2cc1
InChI:   InChI=1/C13H14N4O4/c18-5-8-9(19)10(20)13(21-8)17-3-1-7-11-14-2-4-16(11)6-15-12(7)17/h1-4,6,8-10,13,18-20H,5H2/t8-,9+,10-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.279 g/mol  logS: -1.33857  SlogP: -0.4199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582958  Sterimol/B1: 2.43501  Sterimol/B2: 3.00582  Sterimol/B3: 3.87501
  Sterimol/B4: 6.51083  Sterimol/L: 15.3208 
 
 Surface and Volume Properties
  Accessible surface: 495.483  Positive charged surface: 345.95  Negative charged surface: 149.534  Volume: 252.875
  Hydrophobic surface: 264.703  Hydrophilic surface: 230.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.