MMsINC Database Search


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MMsINC code: MMs00619419

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

O=C(Nc1ccccc1C#N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H12N2O/c19-12-14-7-2-4-11-17(14)20-18(21)16-10-5-8-13-6-1-3-9-15(13)16/h1-11H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.174 kcal/mol

Physical Properties
Molecular Weight: 272.307 g/mol	logS: -5.58368	SlogP: 3.96378	Reactive groups: 0

Topological Properties
Globularity: 0.0149073	Sterimol/B1: 2.64721	Sterimol/B2: 2.97126	Sterimol/B3: 3.18776
Sterimol/B4: 6.94025	Sterimol/L: 14.7518

Surface and Volume Properties
Accessible surface: 501.571	Positive charged surface: 247.698	Negative charged surface: 242.802	Volume: 267.5
Hydrophobic surface: 409.448	Hydrophilic surface: 92.123

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