MMsINC Database Search


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MMsINC code: MMs00124243

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[N+]=1(Cc2c(cccc2)C=1N)c1ccccc1

InChI:

InChI=1/C14H12N2/c15-14-13-9-5-4-6-11(13)10-16(14)12-7-2-1-3-8-12/h1-9,15H,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0456 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -3.54765	SlogP: 2.5161	Reactive groups: 0

Topological Properties
Globularity: 0.0719766	Sterimol/B1: 3.20045	Sterimol/B2: 3.20378	Sterimol/B3: 3.83158
Sterimol/B4: 4.28516	Sterimol/L: 13.8037

Surface and Volume Properties
Accessible surface: 430.566	Positive charged surface: 259.377	Negative charged surface: 171.189	Volume: 215.875
Hydrophobic surface: 369.505	Hydrophilic surface: 61.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.