MMsINC Database Search


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MMsINC code: MMs02374537

Type: Neutral
Formula: C₁₆H₁₀N₄O₄

SMILES:

OC(=O)c1nc(c(nc1C(O)=O)-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C16H10N4O4/c21-15(22)13-14(16(23)24)20-12(10-6-2-4-8-18-10)11(19-13)9-5-1-3-7-17-9/h1-8H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.633 kcal/mol

Physical Properties
Molecular Weight: 322.28 g/mol	logS: -1.32492	SlogP: 1.997	Reactive groups: 0

Topological Properties
Globularity: 0.0495348	Sterimol/B1: 2.45405	Sterimol/B2: 2.84301	Sterimol/B3: 3.39019
Sterimol/B4: 9.15844	Sterimol/L: 12.5078

Surface and Volume Properties
Accessible surface: 524.772	Positive charged surface: 315.187	Negative charged surface: 209.585	Volume: 274.75
Hydrophobic surface: 293.661	Hydrophilic surface: 231.111

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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

MMs02374538
NCID-ZINC01863453