MMsINC Database Search


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MMsINC code: MMs00128645

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(c1nc2c(cc1C#N)cc(cc2)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H14N2O2/c1-12-3-8-17-13(9-12)10-14(11-19)18(20-17)22-16-6-4-15(21-2)5-7-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1051 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.94262	SlogP: 4.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0560149	Sterimol/B1: 2.76438	Sterimol/B2: 2.96002	Sterimol/B3: 4.23224
Sterimol/B4: 8.9045	Sterimol/L: 16.0126

Surface and Volume Properties
Accessible surface: 551.58	Positive charged surface: 334.37	Negative charged surface: 211.618	Volume: 283.875
Hydrophobic surface: 451.388	Hydrophilic surface: 100.192

Pharmacophoric Properties
Hydrogen bond donors: 0	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.