MMsINC Database Search


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MMsINC code: MMs00122332

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O(c1nc2c(cc1C#N)cc(cc2C)C)c1ccccc1

InChI:

InChI=1/C18H14N2O/c1-12-8-13(2)17-14(9-12)10-15(11-19)18(20-17)21-16-6-4-3-5-7-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3285 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -5.05271	SlogP: 4.51562	Reactive groups: 0

Topological Properties
Globularity: 0.0671765	Sterimol/B1: 3.41772	Sterimol/B2: 3.77331	Sterimol/B3: 3.84048
Sterimol/B4: 7.93742	Sterimol/L: 14.0392

Surface and Volume Properties
Accessible surface: 517.341	Positive charged surface: 291.402	Negative charged surface: 220.347	Volume: 275.375
Hydrophobic surface: 428.189	Hydrophilic surface: 89.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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.