MMsINC Database Search


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MMsINC code: MMs00512477

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

n1cc(c2c(cccc2)c1C)-c1ccccc1

InChI:

InChI=1/C16H13N/c1-12-14-9-5-6-10-15(14)16(11-17-12)13-7-3-2-4-8-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3444 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -4.74439	SlogP: 4.21022	Reactive groups: 0

Topological Properties
Globularity: 0.0523565	Sterimol/B1: 2.63277	Sterimol/B2: 2.75957	Sterimol/B3: 3.08251
Sterimol/B4: 6.80907	Sterimol/L: 12.9402

Surface and Volume Properties
Accessible surface: 437.914	Positive charged surface: 250.565	Negative charged surface: 173.911	Volume: 230.25
Hydrophobic surface: 425.586	Hydrophilic surface: 12.328

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.