MMsINC Database Search


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MMsINC code: MMs02851212

Type: Neutral
Formula: C₁₅H₁₁N

SMILES:

n1cc2c(cc1)c(ccc2)-c1ccccc1

InChI:

InChI=1/C15H11N/c1-2-5-12(6-3-1)14-8-4-7-13-11-16-10-9-15(13)14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9764 kcal/mol

Physical Properties
Molecular Weight: 205.26 g/mol	logS: -4.431	SlogP: 3.9018	Reactive groups: 0

Topological Properties
Globularity: 0.0624485	Sterimol/B1: 2.86293	Sterimol/B2: 2.93819	Sterimol/B3: 4.79046
Sterimol/B4: 5.12278	Sterimol/L: 12.5147

Surface and Volume Properties
Accessible surface: 411.323	Positive charged surface: 242.212	Negative charged surface: 155.296	Volume: 212
Hydrophobic surface: 395.85	Hydrophilic surface: 15.473

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.