MMsINC Database Search


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MMsINC code: MMs02710009

Type: Neutral
Formula: C₁₆H₁₀N₂O

SMILES:

Oc1cc(ccc1)\C=C(\C#N)/c1ccc(cc1)C#N

InChI:

InChI=1/C16H10N2O/c17-10-12-4-6-14(7-5-12)15(11-18)8-13-2-1-3-16(19)9-13/h1-9,19H/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6494 kcal/mol

Physical Properties
Molecular Weight: 246.269 g/mol	logS: -4.0081	SlogP: 3.32807	Reactive groups: 0

Topological Properties
Globularity: 0.206228	Sterimol/B1: 3.48259	Sterimol/B2: 3.63671	Sterimol/B3: 3.81596
Sterimol/B4: 7.73181	Sterimol/L: 12.2253

Surface and Volume Properties
Accessible surface: 460.685	Positive charged surface: 232.425	Negative charged surface: 228.26	Volume: 241.5
Hydrophobic surface: 272.126	Hydrophilic surface: 188.559

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.