MMsINC Database Search


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MMsINC code: MMs02908347

Type: Neutral
Formula: C₁₇H₁₄N₃O+

SMILES:

O=C1n2c(Nc3c1cccc3)c(-[n+]1ccccc1)c(c2)C

InChI:

InChI=1/C17H13N3O/c1-12-11-20-16(15(12)19-9-5-2-6-10-19)18-14-8-4-3-7-13(14)17(20)21/h2-11H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.512 kcal/mol

Physical Properties
Molecular Weight: 276.319 g/mol	logS: -2.75921	SlogP: 2.81872	Reactive groups: 0

Topological Properties
Globularity: 0.056188	Sterimol/B1: 2.4248	Sterimol/B2: 3.14434	Sterimol/B3: 3.60574
Sterimol/B4: 7.238	Sterimol/L: 13.9975

Surface and Volume Properties
Accessible surface: 498.084	Positive charged surface: 289.025	Negative charged surface: 209.058	Volume: 264.625
Hydrophobic surface: 416.598	Hydrophilic surface: 81.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.