MMsINC Database Search


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MMsINC code: MMs03367154

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

[nH]1cccc1-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H13N/c1-2-5-13(6-3-1)14-8-10-15(11-9-14)16-7-4-12-17-16/h1-12,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4928 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -4.64966	SlogP: 4.3487	Reactive groups: 0

Topological Properties
Globularity: 6.3665e-07	Sterimol/B1: 2.09902	Sterimol/B2: 2.10118	Sterimol/B3: 3.62482
Sterimol/B4: 3.6371	Sterimol/L: 15.5651

Surface and Volume Properties
Accessible surface: 454.516	Positive charged surface: 210.379	Negative charged surface: 233.066	Volume: 232.5
Hydrophobic surface: 402.148	Hydrophilic surface: 52.368

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