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PUBCHEM-ZINC01861483

 MMsINC code: MMs02828496
Type: Neutral
Formula: C11H14N4O2
SMILES:   OCC(=CCn1c2ncnc(N)c2cc1)CO
InChI:   InChI=1/C11H14N4O2/c12-10-9-2-4-15(11(9)14-7-13-10)3-1-8(5-16)6-17/h1-2,4,7,16-17H,3,5-6H2,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=36.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -1.85118  SlogP: 0.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119942  Sterimol/B1: 2.33795  Sterimol/B2: 2.69987  Sterimol/B3: 4.35847
  Sterimol/B4: 5.77301  Sterimol/L: 13.6536 
 
 Surface and Volume Properties
  Accessible surface: 454.096  Positive charged surface: 338.056  Negative charged surface: 111.157  Volume: 218.625
  Hydrophobic surface: 178.822  Hydrophilic surface: 275.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.