MMsINC Database Search


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MMsINC code: MMs02768286

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

Oc1cc(O)ccc1\C=N\c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H16N2O2/c1-17(2)13-6-4-12(5-7-13)16-10-11-3-8-14(18)9-15(11)19/h3-10,18-19H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4892 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.51313	SlogP: 2.9144	Reactive groups: 0

Topological Properties
Globularity: 0.0213489	Sterimol/B1: 2.56614	Sterimol/B2: 2.81488	Sterimol/B3: 3.33173
Sterimol/B4: 4.68616	Sterimol/L: 16.9183

Surface and Volume Properties
Accessible surface: 505.433	Positive charged surface: 357.472	Negative charged surface: 147.961	Volume: 254.75
Hydrophobic surface: 402.228	Hydrophilic surface: 103.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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.