MMsINC Database Search


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MMsINC code: MMs02896573

Type: Neutral
Formula: C₁₇H₁₃N

SMILES:

n1cccc(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H13N/c1-3-8-14(9-4-1)16-12-7-13-18-17(16)15-10-5-2-6-11-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7605 kcal/mol

Physical Properties
Molecular Weight: 231.298 g/mol	logS: -4.9483	SlogP: 4.4156	Reactive groups: 0

Topological Properties
Globularity: 0.116416	Sterimol/B1: 2.45615	Sterimol/B2: 2.92623	Sterimol/B3: 3.43417
Sterimol/B4: 8.61454	Sterimol/L: 11.968

Surface and Volume Properties
Accessible surface: 446.162	Positive charged surface: 262.206	Negative charged surface: 177.209	Volume: 241.25
Hydrophobic surface: 433.594	Hydrophilic surface: 12.568

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.