MMsINC Database Search


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MMsINC code: MMs00334758

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NC(C)c1ccccc1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C17H17N3O/c1-13(14-7-3-2-4-8-14)19-17(21)11-20-12-18-15-9-5-6-10-16(15)20/h2-10,12-13H,11H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5867 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.96627	SlogP: 3.2756	Reactive groups: 0

Topological Properties
Globularity: 0.0835692	Sterimol/B1: 2.30681	Sterimol/B2: 2.78408	Sterimol/B3: 5.27793
Sterimol/B4: 6.67895	Sterimol/L: 16.0258

Surface and Volume Properties
Accessible surface: 544.02	Positive charged surface: 327.51	Negative charged surface: 216.51	Volume: 281
Hydrophobic surface: 467.632	Hydrophilic surface: 76.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.