MMsINC Database Search


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MMsINC code: MMs02224726

Type: Neutral
Formula: C₁₅H₁₃N₂+

SMILES:

[nH+]1c(cc2c(cccc2)c1N)-c1ccccc1

InChI:

InChI=1/C15H12N2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7278 kcal/mol

Physical Properties
Molecular Weight: 221.283 g/mol	logS: -4.40755	SlogP: 2.9031	Reactive groups: 0

Topological Properties
Globularity: 0.045712	Sterimol/B1: 3.01191	Sterimol/B2: 3.03371	Sterimol/B3: 4.11795
Sterimol/B4: 5.16206	Sterimol/L: 14.42

Surface and Volume Properties
Accessible surface: 450.552	Positive charged surface: 259.253	Negative charged surface: 178.524	Volume: 230.25
Hydrophobic surface: 366.898	Hydrophilic surface: 83.654

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

MMs02224727
NCID-ZINC01562853