MMsINC Database Search


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MMsINC code: MMs02855744

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

Nc1c2c(ccc1N)cc1c(c2)cccc1

InChI:

InChI=1/C14H12N2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9158 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -4.5824	SlogP: 3.1574	Reactive groups: 0

Topological Properties
Globularity: 1.79481e-07	Sterimol/B1: 2.09776	Sterimol/B2: 2.09783	Sterimol/B3: 4.25566
Sterimol/B4: 4.44477	Sterimol/L: 13.2092

Surface and Volume Properties
Accessible surface: 415.855	Positive charged surface: 228.126	Negative charged surface: 165.587	Volume: 210.875
Hydrophobic surface: 318.513	Hydrophilic surface: 97.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.