MMsINC Database Search


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MMsINC code: MMs00260202

Type: Neutral
Formula: C₁₈H₁₄N₄O₅

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)C(=O)Nc1cc(ccc1)C(O)=O)C

InChI:

InChI=1/C18H14N4O5/c1-22-13-8-3-2-7-12(13)14(17(22)25)20-21-16(24)15(23)19-11-6-4-5-10(9-11)18(26)27/h2-9H,1H3,(H,19,23)(H,21,24)(H,26,27)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.029 kcal/mol

Physical Properties
Molecular Weight: 366.333 g/mol	logS: -4.27982	SlogP: 0.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0138125	Sterimol/B1: 2.18299	Sterimol/B2: 2.55797	Sterimol/B3: 3.65682
Sterimol/B4: 7.22667	Sterimol/L: 18.9349

Surface and Volume Properties
Accessible surface: 616.185	Positive charged surface: 355.404	Negative charged surface: 260.781	Volume: 320.125
Hydrophobic surface: 369.154	Hydrophilic surface: 247.031

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

MMs00260203
ASINEX-ZINC01954509