MMsINC Database Search


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MMsINC code: MMs02544818

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

Nc1cc(ccc1)-c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8969 kcal/mol

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

Topological Properties
Globularity: 0.069373	Sterimol/B1: 2.45159	Sterimol/B2: 3.10739	Sterimol/B3: 3.73965
Sterimol/B4: 6.80428	Sterimol/L: 12.9079

Surface and Volume Properties
Accessible surface: 442.924	Positive charged surface: 243.962	Negative charged surface: 184.528	Volume: 228.125
Hydrophobic surface: 381.87	Hydrophilic surface: 61.054

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.