MMsINC Database Search


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MMsINC code: MMs00125004

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O2/c1-12-4-6-15(7-5-12)20-11-13(9-16(20)21)17(22)19-14-3-2-8-18-10-14/h2-8,10,13H,9,11H2,1H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2824 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.48043	SlogP: 2.38162	Reactive groups: 0

Topological Properties
Globularity: 0.0791539	Sterimol/B1: 3.36438	Sterimol/B2: 3.59778	Sterimol/B3: 4.0013
Sterimol/B4: 6.71018	Sterimol/L: 16.284

Surface and Volume Properties
Accessible surface: 540.669	Positive charged surface: 357.812	Negative charged surface: 182.856	Volume: 284.875
Hydrophobic surface: 459.783	Hydrophilic surface: 80.886

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.