MMsINC Database Search


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MMsINC code: MMs02350875

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1cc2c(cc3n(c4c(c3c2)cccc4)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3223 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -4.03521	SlogP: 4.2389	Reactive groups: 0

Topological Properties
Globularity: 0.00556618	Sterimol/B1: 1.97312	Sterimol/B2: 2.10736	Sterimol/B3: 2.51275
Sterimol/B4: 7.27574	Sterimol/L: 14.21

Surface and Volume Properties
Accessible surface: 441.806	Positive charged surface: 274.766	Negative charged surface: 144.768	Volume: 234.125
Hydrophobic surface: 426.141	Hydrophilic surface: 15.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.