MMsINC Database Search


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MMsINC code: MMs00117494

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C18H17N3O2/c1-12-7-9-14(10-8-12)20-17(22)13(2)21-11-19-16-6-4-3-5-15(16)18(21)23/h3-11,13H,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1503 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.7793	SlogP: 3.13782	Reactive groups: 0

Topological Properties
Globularity: 0.0588644	Sterimol/B1: 2.30947	Sterimol/B2: 3.65092	Sterimol/B3: 3.82858
Sterimol/B4: 6.70602	Sterimol/L: 17.2976

Surface and Volume Properties
Accessible surface: 563.45	Positive charged surface: 328.021	Negative charged surface: 235.429	Volume: 297.875
Hydrophobic surface: 456.787	Hydrophilic surface: 106.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.