MMsINC Database Search


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MMsINC code: MMs02219442

Type: Neutral
Formula: C₁₄H₈N₂

SMILES:

n1c2c3c4c(cccc4ncc3ccc2)c1

InChI:

InChI=1/C14H8N2/c1-3-9-7-16-12-6-2-4-10-8-15-11(5-1)13(9)14(10)12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9836 kcal/mol

Physical Properties
Molecular Weight: 204.232 g/mol	logS: -3.89134	SlogP: 3.374	Reactive groups: 0

Topological Properties
Globularity: 2.49745e-07	Sterimol/B1: 2.09759	Sterimol/B2: 2.09844	Sterimol/B3: 4.4169
Sterimol/B4: 5.05804	Sterimol/L: 11.9987

Surface and Volume Properties
Accessible surface: 376.6	Positive charged surface: 219.663	Negative charged surface: 134.795	Volume: 195.125
Hydrophobic surface: 336.309	Hydrophilic surface: 40.291

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.