MMsINC Database Search


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MMsINC code: MMs00489227

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1c2Cc3cc(ccc3-c2nc2c1cccc2)C

InChI:

InChI=1/C16H12N2/c1-10-6-7-12-11(8-10)9-15-16(12)18-14-5-3-2-4-13(14)17-15/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2163 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -3.86353	SlogP: 3.50939	Reactive groups: 0

Topological Properties
Globularity: 0.00771836	Sterimol/B1: 2.38013	Sterimol/B2: 2.51225	Sterimol/B3: 3.97378
Sterimol/B4: 4.16123	Sterimol/L: 15.1027

Surface and Volume Properties
Accessible surface: 459.626	Positive charged surface: 273.279	Negative charged surface: 181.31	Volume: 233.375
Hydrophobic surface: 411.644	Hydrophilic surface: 47.982

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.