MMsINC Database Search


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MMsINC code: MMs03591479

Type: Neutral
Formula: C₁₉H₁₄N₃O₂+

SMILES:

o1c2c(cc1C(=O)\[N+](=C\1/NC=CC=C/1)\c1ncccc1)cccc2

InChI:

InChI=1/C19H13N3O2/c23-19(16-13-14-7-1-2-8-15(14)24-16)22(17-9-3-5-11-20-17)18-10-4-6-12-21-18/h1-13H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7679 kcal/mol

Physical Properties
Molecular Weight: 316.34 g/mol	logS: -5.28517	SlogP: 3.3838	Reactive groups: 0

Topological Properties
Globularity: 0.0439679	Sterimol/B1: 3.5302	Sterimol/B2: 3.63972	Sterimol/B3: 3.7095
Sterimol/B4: 7.04597	Sterimol/L: 15.9599

Surface and Volume Properties
Accessible surface: 529.985	Positive charged surface: 329.807	Negative charged surface: 194.673	Volume: 297.5
Hydrophobic surface: 482.369	Hydrophilic surface: 47.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.