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CHEMSTAR-ZINC00031235

 MMsINC code: MMs01072217
Type: Neutral
Formula: C15H16N6O
SMILES:   O=C(Nc1cc(ccc1)C(N)=N)Nc1cc(ccc1)C(N)=N
InChI:   InChI=1/C15H16N6O/c16-13(17)9-3-1-5-11(7-9)20-15(22)21-12-6-2-4-10(8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.334 g/mol  logS: -4.15781  SlogP: 1.89874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152467  Sterimol/B1: 2.097  Sterimol/B2: 2.83671  Sterimol/B3: 3.31674
  Sterimol/B4: 6.55807  Sterimol/L: 16.9487 
 
 Surface and Volume Properties
  Accessible surface: 532.964  Positive charged surface: 318.313  Negative charged surface: 214.651  Volume: 277.625
  Hydrophobic surface: 247.069  Hydrophilic surface: 285.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01072218
CHEMSTAR-ZINC00031235