MMsINC Database Search


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MMsINC code: MMs02855403

Type: Neutral
Formula: C₁₆H₁₁N

SMILES:

Nc1cc2-c3c(-c4c2c(c1)ccc4)cccc3

InChI:

InChI=1/C16H11N/c17-11-8-10-4-3-7-14-12-5-1-2-6-13(12)15(9-11)16(10)14/h1-9H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.458 kcal/mol

Physical Properties
Molecular Weight: 217.271 g/mol	logS: -6.1909	SlogP: 4.0694	Reactive groups: 0

Topological Properties
Globularity: 2.25941e-06	Sterimol/B1: 2.10123	Sterimol/B2: 2.10267	Sterimol/B3: 4.56825
Sterimol/B4: 5.80332	Sterimol/L: 12.2434

Surface and Volume Properties
Accessible surface: 424.194	Positive charged surface: 218.782	Negative charged surface: 172.495	Volume: 220
Hydrophobic surface: 363.161	Hydrophilic surface: 61.033

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.