MMsINC Database Search


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MMsINC code: MMs01730956

Type: Neutral
Formula: C₁₆H₁₀N₂O₂

SMILES:

o1cccc1C=1C=C(NC(=O)C=1C#N)c1ccccc1

InChI:

InChI=1/C16H10N2O2/c17-10-13-12(15-7-4-8-20-15)9-14(18-16(13)19)11-5-2-1-3-6-11/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3894 kcal/mol

Physical Properties
Molecular Weight: 262.268 g/mol	logS: -4.67306	SlogP: 2.72768	Reactive groups: 0

Topological Properties
Globularity: 0.0265168	Sterimol/B1: 2.93288	Sterimol/B2: 3.18728	Sterimol/B3: 3.36256
Sterimol/B4: 6.69781	Sterimol/L: 14.2005

Surface and Volume Properties
Accessible surface: 481.935	Positive charged surface: 222.797	Negative charged surface: 259.138	Volume: 245.875
Hydrophobic surface: 348.234	Hydrophilic surface: 133.701

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.