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PUBCHEM-ZINC05117045

 MMsINC code: MMs03204667
Type: Neutral
Formula: C11H14N4O3
SMILES:   O1CC(n2c3NC(=NC(=O)c3cc2)N)CC1CO
InChI:   InChI=1/C11H14N4O3/c12-11-13-9-8(10(17)14-11)1-2-15(9)6-3-7(4-16)18-5-6/h1-2,6-7,16H,3-5H2,(H3,12,13,14,17)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=29.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.258 g/mol  logS: -1.07786  SlogP: -0.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780221  Sterimol/B1: 2.56466  Sterimol/B2: 3.46152  Sterimol/B3: 3.63713
  Sterimol/B4: 6.23156  Sterimol/L: 14.2139 
 
 Surface and Volume Properties
  Accessible surface: 449.901  Positive charged surface: 305.343  Negative charged surface: 144.558  Volume: 222
  Hydrophobic surface: 212.788  Hydrophilic surface: 237.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.