MMsINC Database Search


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MMsINC code: MMs02851211

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

n1ccc2c(cc(cc2)-c2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.417 kcal/mol

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

Topological Properties
Globularity: 0.00540705	Sterimol/B1: 2.05763	Sterimol/B2: 2.098	Sterimol/B3: 2.51186
Sterimol/B4: 7.33887	Sterimol/L: 14.1765

Surface and Volume Properties
Accessible surface: 439.197	Positive charged surface: 239.127	Negative charged surface: 178.829	Volume: 230.375
Hydrophobic surface: 426.869	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.