MMsINC Database Search


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MMsINC code: MMs00008726

Type: Neutral
Formula: C₁₅H₁₁N

SMILES:

n1c2c(ccc1-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3609 kcal/mol

Physical Properties
Molecular Weight: 205.26 g/mol	logS: -4.3686	SlogP: 3.9018	Reactive groups: 0

Topological Properties
Globularity: 1.28622e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09883	Sterimol/B3: 3.66531
Sterimol/B4: 4.8303	Sterimol/L: 14.1921

Surface and Volume Properties
Accessible surface: 427.876	Positive charged surface: 211.877	Negative charged surface: 204.927	Volume: 213.75
Hydrophobic surface: 407.962	Hydrophilic surface: 19.914

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.