MMsINC Database Search


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MMsINC code: MMs02102440

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(NCc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N2O/c19-16(18-10-12-6-2-1-3-7-12)14-11-17-15-9-5-4-8-13(14)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)=36.3558 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.58881	SlogP: 3.3643	Reactive groups: 0

Topological Properties
Globularity: 0.0485751	Sterimol/B1: 3.61674	Sterimol/B2: 3.62179	Sterimol/B3: 3.62536
Sterimol/B4: 4.47997	Sterimol/L: 16.4109

Surface and Volume Properties
Accessible surface: 502.437	Positive charged surface: 268.979	Negative charged surface: 226.918	Volume: 252
Hydrophobic surface: 410.138	Hydrophilic surface: 92.299

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.