MMsINC Database Search


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MMsINC code: MMs00493096

Type: Tautomer
Formula: C₁₈H₁₂N₂O

SMILES:

o1c2cc(\N=C/c3ccncc3)ccc2c2c1cccc2

InChI:

InChI=1/C18H12N2O/c1-2-4-17-15(3-1)16-6-5-14(11-18(16)21-17)20-12-13-7-9-19-10-8-13/h1-12H/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.386 kcal/mol

Physical Properties
Molecular Weight: 272.307 g/mol	logS: -5.34349	SlogP: 4.7316	Reactive groups: 0

Topological Properties
Globularity: 0.102235	Sterimol/B1: 3.06366	Sterimol/B2: 3.2066	Sterimol/B3: 4.02842
Sterimol/B4: 5.42467	Sterimol/L: 14.6745

Surface and Volume Properties
Accessible surface: 484.505	Positive charged surface: 306.545	Negative charged surface: 170.072	Volume: 263
Hydrophobic surface: 420.331	Hydrophilic surface: 64.174

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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Parent related molecule:

MMs00493095
CHEMBLOCK-ZINC00064393