MMsINC Database Search


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MMsINC code: MMs02322210

Type: Neutral
Formula: C₁₆H₁₁N

SMILES:

[nH]1c2c(c3c1cccc3)cc1c(c2)cccc1

InChI:

InChI=1/C16H11N/c1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2541 kcal/mol

Physical Properties
Molecular Weight: 217.271 g/mol	logS: -5.39934	SlogP: 4.4743	Reactive groups: 0

Topological Properties
Globularity: 1.36627e-07	Sterimol/B1: 2.09777	Sterimol/B2: 2.09842	Sterimol/B3: 3.03273
Sterimol/B4: 5.26301	Sterimol/L: 14.2469

Surface and Volume Properties
Accessible surface: 434.98	Positive charged surface: 213.121	Negative charged surface: 199.931	Volume: 222.625
Hydrophobic surface: 412.628	Hydrophilic surface: 22.352

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.