MMsINC Database Search


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MMsINC code: MMs03218377

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C1N2C(CC=C1)c1nc3c(cc1C2)cccc3

InChI:

InChI=1/C15H12N2O/c18-14-7-3-6-13-15-11(9-17(13)14)8-10-4-1-2-5-12(10)16-15/h1-5,7-8,13H,6,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3921 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -2.82546	SlogP: 2.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0328322	Sterimol/B1: 2.43519	Sterimol/B2: 3.48515	Sterimol/B3: 4.00184
Sterimol/B4: 4.26754	Sterimol/L: 14.0563

Surface and Volume Properties
Accessible surface: 442.635	Positive charged surface: 260.949	Negative charged surface: 176.15	Volume: 229.5
Hydrophobic surface: 359.25	Hydrophilic surface: 83.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.