MMsINC Database Search


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MMsINC code: MMs02544826

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

Nc1cc(ccc1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H13N/c17-16-7-3-6-14(11-16)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4055 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -5.41002	SlogP: 4.089	Reactive groups: 0

Topological Properties
Globularity: 4.65759e-07	Sterimol/B1: 2.09886	Sterimol/B2: 2.10246	Sterimol/B3: 4.1389
Sterimol/B4: 4.69321	Sterimol/L: 14.5043

Surface and Volume Properties
Accessible surface: 449.69	Positive charged surface: 225.365	Negative charged surface: 202.183	Volume: 227.5
Hydrophobic surface: 389.112	Hydrophilic surface: 60.578

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.