MMsINC Database Search


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MMsINC code: MMs03233642

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1cc(n(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C15H12N2/c1-3-7-13(8-4-1)15-11-16-12-17(15)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1054 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -4.10215	SlogP: 3.5393	Reactive groups: 0

Topological Properties
Globularity: 0.101275	Sterimol/B1: 2.44843	Sterimol/B2: 2.64203	Sterimol/B3: 3.75643
Sterimol/B4: 7.42702	Sterimol/L: 11.9418

Surface and Volume Properties
Accessible surface: 429.934	Positive charged surface: 259.01	Negative charged surface: 170.924	Volume: 227.125
Hydrophobic surface: 405.894	Hydrophilic surface: 24.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.