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PUBCHEM-ZINC03122891

 MMsINC code: MMs02997009
Type: Tautomer
Formula: C15H17N5O2
SMILES:   O(C)c1ccc(N=NN(N=Nc2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C15H17N5O2/c1-20(18-16-12-4-8-14(21-2)9-5-12)19-17-13-6-10-15(22-3)11-7-13/h4-11H,1-3H3/b18-16-,19-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.12108  SlogP: 4.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589127  Sterimol/B1: 2.76677  Sterimol/B2: 3.00035  Sterimol/B3: 4.34928
  Sterimol/B4: 6.83652  Sterimol/L: 16.3558 
 
 Surface and Volume Properties
  Accessible surface: 521.577  Positive charged surface: 343.531  Negative charged surface: 178.046  Volume: 279.5
  Hydrophobic surface: 501.221  Hydrophilic surface: 20.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02997008
PUBCHEM-ZINC03122891