MMsINC Database Search


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MMsINC code: MMs02671543

Type: Neutral
Formula: C₁₄H₁₀N₂

SMILES:

n1cnccc1-c1c2c(ccc1)cccc2

InChI:

InChI=1/C14H10N2/c1-2-6-12-11(4-1)5-3-7-13(12)14-8-9-15-10-16-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6383 kcal/mol

Physical Properties
Molecular Weight: 206.248 g/mol	logS: -4.5608	SlogP: 3.2968	Reactive groups: 0

Topological Properties
Globularity: 0.0499334	Sterimol/B1: 2.50866	Sterimol/B2: 3.11469	Sterimol/B3: 3.25059
Sterimol/B4: 6.9058	Sterimol/L: 11.9329

Surface and Volume Properties
Accessible surface: 411.402	Positive charged surface: 240.789	Negative charged surface: 155.896	Volume: 209.625
Hydrophobic surface: 358.14	Hydrophilic surface: 53.262

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.