MMsINC Database Search


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MMsINC code: MMs02218147

Type: Neutral
Formula: C₁₇H₁₃N₂+

SMILES:

[nH+]1c2c([nH]c1-c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C17H12N2/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17/h1-11H,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6909 kcal/mol

Physical Properties
Molecular Weight: 245.305 g/mol	logS: -6.34373	SlogP: 3.8022	Reactive groups: 0

Topological Properties
Globularity: 0.0595792	Sterimol/B1: 2.90033	Sterimol/B2: 2.9185	Sterimol/B3: 3.80204
Sterimol/B4: 7.08732	Sterimol/L: 14.2562

Surface and Volume Properties
Accessible surface: 473.871	Positive charged surface: 270.504	Negative charged surface: 194.216	Volume: 249.25
Hydrophobic surface: 417.173	Hydrophilic surface: 56.698

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

MMs02218148
NCID-ZINC00970106