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MMsINC code: MMs03203998

Type: Neutral
Formula: C₁₂H₈N₄O₄

SMILES:

O=C1NC(=O)N=C2Nc3cc(C)c(cc3N=C12)C(O)=O

InChI:

InChI=1/C12H8N4O4/c1-4-2-6-7(3-5(4)11(18)19)13-8-9(14-6)15-12(20)16-10(8)17/h2-3H,1H3,(H,18,19)(H2,14,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3355 kcal/mol

Physical Properties
Molecular Weight: 272.22 g/mol	logS: -3.49422	SlogP: 0.83952	Reactive groups: 0

Topological Properties
Globularity: 0.00519279	Sterimol/B1: 2.10057	Sterimol/B2: 2.47827	Sterimol/B3: 2.50552
Sterimol/B4: 6.00671	Sterimol/L: 13.9554

Surface and Volume Properties
Accessible surface: 433.82	Positive charged surface: 242.061	Negative charged surface: 191.758	Volume: 218.875
Hydrophobic surface: 147.836	Hydrophilic surface: 285.984

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

MMs03203999
PUBCHEM-ZINC05116241