MMsINC Database Search


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MMsINC code: MMs00583226

Type: Neutral
Formula: C₁₇H₁₃N₂+

SMILES:

[nH+]1c2n(cc1-c1cc3c(cc1)cccc3)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4818 kcal/mol

Physical Properties
Molecular Weight: 245.305 g/mol	logS: -4.86439	SlogP: 3.6199	Reactive groups: 0

Topological Properties
Globularity: 0.0118371	Sterimol/B1: 2.5154	Sterimol/B2: 2.59466	Sterimol/B3: 3.86546
Sterimol/B4: 4.52183	Sterimol/L: 16.0244

Surface and Volume Properties
Accessible surface: 483.567	Positive charged surface: 292.884	Negative charged surface: 179.869	Volume: 250.875
Hydrophobic surface: 411.135	Hydrophilic surface: 72.432

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

MMs00583227
CHEMBRIDGE-ZINC00023744