MMsINC Database Search


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MMsINC code: MMs01998612

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NC=1NC(=O)NC(=O)C=1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.86452 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -2.75866	SlogP: 0.1058	Reactive groups: 0

Topological Properties
Globularity: 0.00401455	Sterimol/B1: 2.37047	Sterimol/B2: 2.37834	Sterimol/B3: 3.48914
Sterimol/B4: 5.29083	Sterimol/L: 15.5231

Surface and Volume Properties
Accessible surface: 460.964	Positive charged surface: 273.391	Negative charged surface: 187.573	Volume: 224
Hydrophobic surface: 255.996	Hydrophilic surface: 204.968

Pharmacophoric Properties
Hydrogen bond donors: 3	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.