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PUBCHEM-ZINC05486612

 MMsINC code: MMs03283277
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(C(O)C(O)C1CO)c1c2ncnc(N)c2[nH]c1
InChI:   InChI=1/C11H14N4O4/c12-11-7-6(14-3-15-11)4(1-13-7)10-9(18)8(17)5(2-16)19-10/h1,3,5,8-10,13,16-18H,2H2,(H2,12,14,15)/t5-,8+,9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.236  SlogP: -1.2104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799349  Sterimol/B1: 2.47154  Sterimol/B2: 3.47105  Sterimol/B3: 3.594
  Sterimol/B4: 6.00137  Sterimol/L: 13.7195 
 
 Surface and Volume Properties
  Accessible surface: 462.103  Positive charged surface: 341.175  Negative charged surface: 120.928  Volume: 230.5
  Hydrophobic surface: 142.473  Hydrophilic surface: 319.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.