MMsINC Database Search


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MMsINC code: MMs03853112

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1cc(cc2c1cccc2)-c1cc(N)ccc1

InChI:

InChI=1/C15H12N2/c16-14-6-3-5-11(9-14)13-8-12-4-1-2-7-15(12)17-10-13/h1-10H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1336 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -4.12068	SlogP: 3.484	Reactive groups: 0

Topological Properties
Globularity: 3.47807e-07	Sterimol/B1: 2.09959	Sterimol/B2: 2.09966	Sterimol/B3: 3.51698
Sterimol/B4: 4.83244	Sterimol/L: 14.4619

Surface and Volume Properties
Accessible surface: 441.861	Positive charged surface: 242.248	Negative charged surface: 183.006	Volume: 225.875
Hydrophobic surface: 360.402	Hydrophilic surface: 81.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.