MMsINC Database Search


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MMsINC code: MMs00043550

Type: Neutral
Formula: C₁₅H₁₀N₂O

SMILES:

o1c(cc(C#N)c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C15H10N2O/c16-11-13-10-14(12-6-2-1-3-7-12)18-15(13)17-8-4-5-9-17/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3261 kcal/mol

Physical Properties
Molecular Weight: 234.258 g/mol	logS: -4.20199	SlogP: 3.60898	Reactive groups: 0

Topological Properties
Globularity: 6.33437e-07	Sterimol/B1: 2.0993	Sterimol/B2: 2.10152	Sterimol/B3: 3.515
Sterimol/B4: 6.20819	Sterimol/L: 14.8188

Surface and Volume Properties
Accessible surface: 460.935	Positive charged surface: 223.69	Negative charged surface: 237.245	Volume: 234
Hydrophobic surface: 353.847	Hydrophilic surface: 107.088

Pharmacophoric Properties
Hydrogen bond donors: 0	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.