MMsINC Database Search


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MMsINC code: MMs02844146

Type: Neutral
Formula: C₁₇H₁₃N

SMILES:

n1ccc(cc1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1215 kcal/mol

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

Topological Properties
Globularity: 6.45622e-07	Sterimol/B1: 2.09717	Sterimol/B2: 2.10367	Sterimol/B3: 3.25846
Sterimol/B4: 6.74959	Sterimol/L: 14.6846

Surface and Volume Properties
Accessible surface: 469.997	Positive charged surface: 238.68	Negative charged surface: 214.709	Volume: 243.25
Hydrophobic surface: 456.573	Hydrophilic surface: 13.424

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.