MMsINC Database Search


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MMsINC code: MMs00072024

Type: Neutral
Formula: C₁₈H₁₂N₂

SMILES:

n1c2c(ccc1-c1cc3c(nc1)cccc3)cccc2

InChI:

InChI=1/C18H12N2/c1-4-8-17-13(5-1)9-10-18(20-17)15-11-14-6-2-3-7-16(14)19-12-15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9363 kcal/mol

Physical Properties
Molecular Weight: 256.308 g/mol	logS: -4.95714	SlogP: 4.45	Reactive groups: 0

Topological Properties
Globularity: 2.53494e-07	Sterimol/B1: 2.09831	Sterimol/B2: 2.10178	Sterimol/B3: 3.61414
Sterimol/B4: 4.9404	Sterimol/L: 16.2326

Surface and Volume Properties
Accessible surface: 483.681	Positive charged surface: 254.492	Negative charged surface: 212.582	Volume: 256.375
Hydrophobic surface: 443.901	Hydrophilic surface: 39.78

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.