MMsINC Database Search


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MMsINC code: MMs02643228

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(Nc1ccccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N2O/c19-16(18-13-6-2-1-3-7-13)10-12-11-17-15-9-5-4-8-14(12)15/h1-9,11,17H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9253 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.70624	SlogP: 3.34907	Reactive groups: 0

Topological Properties
Globularity: 0.117233	Sterimol/B1: 2.79214	Sterimol/B2: 4.44451	Sterimol/B3: 4.88217
Sterimol/B4: 5.06577	Sterimol/L: 14.4518

Surface and Volume Properties
Accessible surface: 494.075	Positive charged surface: 287.349	Negative charged surface: 202.997	Volume: 250.5
Hydrophobic surface: 412.58	Hydrophilic surface: 81.495

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