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PUBCHEM-ZINC06008734

 MMsINC code: MMs03487144
Type: Neutral
Formula: C17H20N4O2
SMILES:   O(C)c1ccc(cc1)/C(/NN=C(N)N)=C\c1ccc(OC)cc1
InChI:   InChI=1/C17H20N4O2/c1-22-14-7-3-12(4-8-14)11-16(20-21-17(18)19)13-5-9-15(23-2)10-6-13/h3-11,20H,1-2H3,(H4,18,19,21)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -3.8163  SlogP: 1.9799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666721  Sterimol/B1: 2.4403  Sterimol/B2: 3.28197  Sterimol/B3: 3.35963
  Sterimol/B4: 9.96072  Sterimol/L: 15.8275 
 
 Surface and Volume Properties
  Accessible surface: 576.122  Positive charged surface: 432.629  Negative charged surface: 143.492  Volume: 306.375
  Hydrophobic surface: 402.931  Hydrophilic surface: 173.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.