MMsINC Database Search


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MMsINC code: MMs02146387

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1nc(ccc1)C)c1[nH]c2c(c1)c(cc(c2)C)C

InChI:

InChI=1/C17H17N3O/c1-10-7-11(2)13-9-15(19-14(13)8-10)17(21)20-16-6-4-5-12(3)18-16/h4-9,19H,1-3H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9328 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.11204	SlogP: 3.74046	Reactive groups: 0

Topological Properties
Globularity: 0.00669568	Sterimol/B1: 2.18508	Sterimol/B2: 2.51217	Sterimol/B3: 2.87612
Sterimol/B4: 6.30016	Sterimol/L: 16.8488

Surface and Volume Properties
Accessible surface: 538.224	Positive charged surface: 323.863	Negative charged surface: 209.775	Volume: 278
Hydrophobic surface: 459.469	Hydrophilic surface: 78.755

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