MMsINC Database Search


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MMsINC code: MMs03698862

Type: Neutral
Formula: C₁₉H₁₆N₄O₂+2

SMILES:

O=C(C(=O)c1[n+](cc[nH]1)C)c1[n+]2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C19H14N4O2/c1-22-12-10-20-19(22)18(25)17(24)16-15(13-7-3-2-4-8-13)21-14-9-5-6-11-23(14)16/h2-12H,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.982 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.84082	SlogP: 1.9978	Reactive groups: 1

Topological Properties
Globularity: 0.175993	Sterimol/B1: 1.969	Sterimol/B2: 3.97215	Sterimol/B3: 5.86859
Sterimol/B4: 8.48192	Sterimol/L: 14.2226

Surface and Volume Properties
Accessible surface: 575.435	Positive charged surface: 409.32	Negative charged surface: 166.115	Volume: 314.5
Hydrophobic surface: 395.089	Hydrophilic surface: 180.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.