MMsINC Database Search


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MMsINC code: MMs02208237

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O1C(=N\C(=C/Nc2nc(cc(c2)C)C)\C1=O)c1ccccc1

InChI:

InChI=1/C17H15N3O2/c1-11-8-12(2)19-15(9-11)18-10-14-17(21)22-16(20-14)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2608 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.48709	SlogP: 2.95534	Reactive groups: 0

Topological Properties
Globularity: 0.00414733	Sterimol/B1: 2.51226	Sterimol/B2: 2.51578	Sterimol/B3: 3.55344
Sterimol/B4: 7.10414	Sterimol/L: 17.0542

Surface and Volume Properties
Accessible surface: 565.487	Positive charged surface: 318.033	Negative charged surface: 247.454	Volume: 285
Hydrophobic surface: 444.231	Hydrophilic surface: 121.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.