MMsINC Database Search


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MMsINC code: MMs02697793

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NCc1ncccc1)c1cc(ccc1C)C

InChI:

InChI=1/C15H16N2O/c1-11-6-7-12(2)14(9-11)15(18)17-10-13-5-3-4-8-16-13/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9586 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.14153	SlogP: 2.89484	Reactive groups: 0

Topological Properties
Globularity: 0.0579381	Sterimol/B1: 1.969	Sterimol/B2: 3.4527	Sterimol/B3: 3.71514
Sterimol/B4: 7.74043	Sterimol/L: 14.2539

Surface and Volume Properties
Accessible surface: 496.575	Positive charged surface: 317.139	Negative charged surface: 179.436	Volume: 248.125
Hydrophobic surface: 449.924	Hydrophilic surface: 46.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.