MMsINC Database Search


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MMsINC code: MMs02881024

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

n1c2c(ccc1\C=C\C)cccc2

InChI:

InChI=1/C12H11N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h2-9H,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0928 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -2.92653	SlogP: 3.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0070425	Sterimol/B1: 2.37401	Sterimol/B2: 2.37587	Sterimol/B3: 3.45665
Sterimol/B4: 5.05586	Sterimol/L: 12.9362

Surface and Volume Properties
Accessible surface: 394.368	Positive charged surface: 223.693	Negative charged surface: 164.704	Volume: 182.75
Hydrophobic surface: 357.942	Hydrophilic surface: 36.426

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.