MMsINC Database Search


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MMsINC code: MMs01831444

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

OC=1c2c(NC(=O)C=1NC(=O)C(=O)NC)cccc2

InChI:

InChI=1/C12H11N3O4/c1-13-11(18)12(19)15-8-9(16)6-4-2-3-5-7(6)14-10(8)17/h2-5H,1H3,(H,13,18)(H,15,19)(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3559 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -2.29996	SlogP: -0.2725	Reactive groups: 0

Topological Properties
Globularity: 0.0273816	Sterimol/B1: 2.46062	Sterimol/B2: 3.21899	Sterimol/B3: 3.99271
Sterimol/B4: 4.0638	Sterimol/L: 15.6655

Surface and Volume Properties
Accessible surface: 461.226	Positive charged surface: 295.709	Negative charged surface: 165.517	Volume: 224.75
Hydrophobic surface: 264.083	Hydrophilic surface: 197.143

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