MMsINC Database Search


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MMsINC code: MMs03139763

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

Oc1ccc(cc1N=Nc1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C18H16N2O/c1-2-13-10-11-18(21)17(12-13)20-19-16-9-5-7-14-6-3-4-8-15(14)16/h3-12,21H,2H2,1H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8564 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -5.78275	SlogP: 5.52317	Reactive groups: 0

Topological Properties
Globularity: 0.0190439	Sterimol/B1: 2.04382	Sterimol/B2: 2.73458	Sterimol/B3: 3.41989
Sterimol/B4: 7.72476	Sterimol/L: 14.6235

Surface and Volume Properties
Accessible surface: 549.249	Positive charged surface: 302.29	Negative charged surface: 233.984	Volume: 279.125
Hydrophobic surface: 479.078	Hydrophilic surface: 70.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.