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PUBCHEM-ZINC05162987

 MMsINC code: MMs03218529
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2cc1
InChI:   InChI=1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -1.30544  SlogP: -1.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796254  Sterimol/B1: 2.45534  Sterimol/B2: 3.42557  Sterimol/B3: 3.52241
  Sterimol/B4: 6.5243  Sterimol/L: 13.1922 
 
 Surface and Volume Properties
  Accessible surface: 457.707  Positive charged surface: 321.655  Negative charged surface: 131.04  Volume: 230.5
  Hydrophobic surface: 164.102  Hydrophilic surface: 293.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03218530
PUBCHEM-ZINC05162987