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PUBCHEM-ZINC03641567

 MMsINC code: MMs03031379
Type: Neutral
Formula: C11H12N4O2
SMILES:   O(Cc1nc(nc(OC)n1)N)c1ccccc1
InChI:   InChI=1/C11H12N4O2/c1-16-11-14-9(13-10(12)15-11)7-17-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-4.12166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -3.07504  SlogP: 1.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746575  Sterimol/B1: 2.46321  Sterimol/B2: 3.58008  Sterimol/B3: 3.80504
  Sterimol/B4: 6.59419  Sterimol/L: 14.9973 
 
 Surface and Volume Properties
  Accessible surface: 470.888  Positive charged surface: 328.731  Negative charged surface: 142.157  Volume: 214.875
  Hydrophobic surface: 310.457  Hydrophilic surface: 160.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.