MMsINC Database Search


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MMsINC code: MMs01691158

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H13N3O3/c1-10(21)11-5-4-6-12(9-11)18-17(23)15-13-7-2-3-8-14(13)16(22)20-19-15/h2-9H,1H3,(H,18,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.629 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -4.50015	SlogP: 1.9754	Reactive groups: 0

Topological Properties
Globularity: 0.0230491	Sterimol/B1: 2.328	Sterimol/B2: 3.11305	Sterimol/B3: 3.32717
Sterimol/B4: 6.51106	Sterimol/L: 15.4697

Surface and Volume Properties
Accessible surface: 529.548	Positive charged surface: 291.618	Negative charged surface: 237.931	Volume: 277.75
Hydrophobic surface: 353.968	Hydrophilic surface: 175.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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.