MMsINC Database Search


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MMsINC code: MMs00280473

Type: Neutral
Formula: C₁₅H₁₅N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NNC(=O)c1cccnc1

InChI:

InChI=1/C15H15N3O4/c1-21-12-6-5-10(8-13(12)22-2)14(19)17-18-15(20)11-4-3-7-16-9-11/h3-9H,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.09 kcal/mol

Physical Properties
Molecular Weight: 301.302 g/mol	logS: -2.42602	SlogP: 1.1736	Reactive groups: 0

Topological Properties
Globularity: 0.00416068	Sterimol/B1: 1.969	Sterimol/B2: 2.37346	Sterimol/B3: 2.37917
Sterimol/B4: 7.5833	Sterimol/L: 17.9467

Surface and Volume Properties
Accessible surface: 554.063	Positive charged surface: 386.602	Negative charged surface: 167.461	Volume: 276.25
Hydrophobic surface: 424.714	Hydrophilic surface: 129.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.