MMsINC Database Search


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MMsINC code: MMs02332716

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O1c2c(Cc3c1nc(nc3-c1ccccc1)C)cccc2

InChI:

InChI=1/C18H14N2O/c1-12-19-17(13-7-3-2-4-8-13)15-11-14-9-5-6-10-16(14)21-18(15)20-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2616 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -5.33835	SlogP: 4.14849	Reactive groups: 0

Topological Properties
Globularity: 0.0617493	Sterimol/B1: 2.2025	Sterimol/B2: 3.12213	Sterimol/B3: 3.20491
Sterimol/B4: 9.46623	Sterimol/L: 13.7276

Surface and Volume Properties
Accessible surface: 501.808	Positive charged surface: 289.135	Negative charged surface: 210.702	Volume: 269
Hydrophobic surface: 456.298	Hydrophilic surface: 45.51

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.