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PUBCHEM-ZINC03870511

 MMsINC code: MMs03079665
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nccc(N)c2nc1
InChI:   InChI=1/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8+,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.96298  SlogP: -1.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589529  Sterimol/B1: 3.20205  Sterimol/B2: 3.46382  Sterimol/B3: 4.11176
  Sterimol/B4: 4.6245  Sterimol/L: 13.0463 
 
 Surface and Volume Properties
  Accessible surface: 452.944  Positive charged surface: 343.528  Negative charged surface: 109.416  Volume: 229.375
  Hydrophobic surface: 215.186  Hydrophilic surface: 237.758
 
 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


MMs03079666
PUBCHEM-ZINC03870511