MMsINC Database Search


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MMsINC code: MMs00829191

Type: Neutral
Formula: C₁₈H₁₂N₂

SMILES:

n1c2c(ncc1-c1ccccc1)cc1c(c2)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2053 kcal/mol

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

Topological Properties
Globularity: 0.000256212	Sterimol/B1: 2.16768	Sterimol/B2: 2.18553	Sterimol/B3: 3.52266
Sterimol/B4: 4.89626	Sterimol/L: 16.3793

Surface and Volume Properties
Accessible surface: 484.644	Positive charged surface: 260	Negative charged surface: 207.151	Volume: 259.375
Hydrophobic surface: 440.849	Hydrophilic surface: 43.795

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.