MMsINC Database Search


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MMsINC code: MMs01374199

Type: Neutral
Formula: C₁₇H₁₄N₃+

SMILES:

[nH+]1cc[nH]c1-c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C17H13N3/c1-2-6-12(7-3-1)16-15(17-18-10-11-19-17)13-8-4-5-9-14(13)20-16/h1-11,20H,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2582 kcal/mol

Physical Properties
Molecular Weight: 260.32 g/mol	logS: -5.33545	SlogP: 3.6441	Reactive groups: 0

Topological Properties
Globularity: 0.0732158	Sterimol/B1: 3.18554	Sterimol/B2: 3.26874	Sterimol/B3: 3.68496
Sterimol/B4: 7.47272	Sterimol/L: 13.873

Surface and Volume Properties
Accessible surface: 492.251	Positive charged surface: 326.645	Negative charged surface: 160.329	Volume: 261.5
Hydrophobic surface: 384.968	Hydrophilic surface: 107.283

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01374200
ENAMINE-ZINC03327268