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CHEMSTAR-ZINC04545668

 MMsINC code: MMs01117075
Type: Neutral
Formula: C13H14N4O3
SMILES:   O(c1ccc(cc1)C=O)c1nc(nc(OC)n1)NCC
InChI:   InChI=1/C13H14N4O3/c1-3-14-11-15-12(19-2)17-13(16-11)20-10-6-4-9(8-18)5-7-10/h4-8H,3H2,1-2H3,(H,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-10.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.28 g/mol  logS: -4.21829  SlogP: 1.9168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519313  Sterimol/B1: 3.25382  Sterimol/B2: 3.32853  Sterimol/B3: 3.72466
  Sterimol/B4: 6.00368  Sterimol/L: 16.921 
 
 Surface and Volume Properties
  Accessible surface: 511.933  Positive charged surface: 363.694  Negative charged surface: 148.238  Volume: 252.5
  Hydrophobic surface: 326.239  Hydrophilic surface: 185.694
 
 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.