MMsINC Database Search


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MMsINC code: MMs01368574

Type: Neutral
Formula: C₁₁H₁₁N₃O₄

SMILES:

O=C1NC(NC(=O)N1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C11H11N3O4/c1-18-9(15)7-4-2-6(3-5-7)8-12-10(16)14-11(17)13-8/h2-5,8H,1H3,(H3,12,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.0741 kcal/mol

Physical Properties
Molecular Weight: 249.226 g/mol	logS: -2.01206	SlogP: 0.5897	Reactive groups: 0

Topological Properties
Globularity: 0.0494704	Sterimol/B1: 2.5414	Sterimol/B2: 3.74665	Sterimol/B3: 3.89274
Sterimol/B4: 4.37006	Sterimol/L: 13.8165

Surface and Volume Properties
Accessible surface: 446.39	Positive charged surface: 275.473	Negative charged surface: 170.917	Volume: 215.125
Hydrophobic surface: 235.11	Hydrophilic surface: 211.28

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.