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PUBCHEM-ZINC06092671

 MMsINC code: MMs03538808
Type: Neutral
Formula: C16H18N4O2
SMILES:   O(CCOc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C16H18N4O2/c17-15(18)11-1-5-13(6-2-11)21-9-10-22-14-7-3-12(4-8-14)16(19)20/h1-8H,9-10H2,(H3,17,18)(H3,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -4.18574  SlogP: 1.71254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264492  Sterimol/B1: 2.21976  Sterimol/B2: 2.32982  Sterimol/B3: 3.94153
  Sterimol/B4: 4.92192  Sterimol/L: 19.7842 
 
 Surface and Volume Properties
  Accessible surface: 563.884  Positive charged surface: 349.574  Negative charged surface: 214.31  Volume: 289.75
  Hydrophobic surface: 326.359  Hydrophilic surface: 237.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03538809
PUBCHEM-ZINC06092671