MMsINC Database Search


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MMsINC code: MMs02369281

Type: Neutral
Formula: C₁₂H₈N₄O₄

SMILES:

OC=1NC(NC(=O)C=1N1C(=O)c2c(cccc2)C1=O)=N

InChI:

InChI=1/C12H8N4O4/c13-12-14-8(17)7(9(18)15-12)16-10(19)5-3-1-2-4-6(5)11(16)20/h1-4H,(H4,13,14,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5741 kcal/mol

Physical Properties
Molecular Weight: 272.22 g/mol	logS: -2.98684	SlogP: -0.33613	Reactive groups: 0

Topological Properties
Globularity: 0.0645947	Sterimol/B1: 3.11383	Sterimol/B2: 3.14994	Sterimol/B3: 3.26152
Sterimol/B4: 4.31688	Sterimol/L: 14.1804

Surface and Volume Properties
Accessible surface: 446.507	Positive charged surface: 244.314	Negative charged surface: 202.193	Volume: 219.5
Hydrophobic surface: 176.465	Hydrophilic surface: 270.042

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.