MMsINC Database Search


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MMsINC code: MMs01525789

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

o1ccc(C(=O)N\N=C\c2ccc(NC(=O)C)cc2)c1C

InChI:

InChI=1/C15H15N3O3/c1-10-14(7-8-21-10)15(20)18-16-9-12-3-5-13(6-4-12)17-11(2)19/h3-9H,1-2H3,(H,17,19)(H,18,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8716 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -3.65964	SlogP: 2.31032	Reactive groups: 0

Topological Properties
Globularity: 0.00646796	Sterimol/B1: 1.969	Sterimol/B2: 2.2685	Sterimol/B3: 2.90198
Sterimol/B4: 6.97321	Sterimol/L: 18.2477

Surface and Volume Properties
Accessible surface: 553.961	Positive charged surface: 308.485	Negative charged surface: 245.476	Volume: 270.375
Hydrophobic surface: 422.913	Hydrophilic surface: 131.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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.