MMsINC Database Search


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MMsINC code: MMs00019683

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(ccc1)c(C)c(c1c2nccc1)C

InChI:

InChI=1/C14H12N2/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.047 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.5098	SlogP: 3.39984	Reactive groups: 0

Topological Properties
Globularity: 0.018457	Sterimol/B1: 2.23895	Sterimol/B2: 2.51193	Sterimol/B3: 2.51908
Sterimol/B4: 7.32871	Sterimol/L: 12.0626

Surface and Volume Properties
Accessible surface: 405.484	Positive charged surface: 259.568	Negative charged surface: 135.295	Volume: 210
Hydrophobic surface: 366.836	Hydrophilic surface: 38.648

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.