MMsINC Database Search


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MMsINC code: MMs00141296

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C17H19N5O3/c1-4-11-5-7-12(8-6-11)19-13(23)9-22-10-18-14-15(22)20(2)17(25)21(3)16(14)24/h5-8,10H,4,9H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2554 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.6739	SlogP: 1.99237	Reactive groups: 0

Topological Properties
Globularity: 0.0984251	Sterimol/B1: 3.19143	Sterimol/B2: 4.08091	Sterimol/B3: 5.0947
Sterimol/B4: 5.35636	Sterimol/L: 17.9937

Surface and Volume Properties
Accessible surface: 590.579	Positive charged surface: 412.703	Negative charged surface: 177.876	Volume: 316
Hydrophobic surface: 441.061	Hydrophilic surface: 149.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.