MMsINC Database Search


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MMsINC code: MMs03004769

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O=C1CC(CC(=O)C1=CNNC(=O)c1ccncc1)(C)C

InChI:

InChI=1/C15H17N3O3/c1-15(2)7-12(19)11(13(20)8-15)9-17-18-14(21)10-3-5-16-6-4-10/h3-6,9,17H,7-8H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7429 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.05991	SlogP: 1.1581	Reactive groups: 1

Topological Properties
Globularity: 0.0331726	Sterimol/B1: 2.03781	Sterimol/B2: 3.66925	Sterimol/B3: 4.55619
Sterimol/B4: 4.8299	Sterimol/L: 16.9168

Surface and Volume Properties
Accessible surface: 525.74	Positive charged surface: 319.95	Negative charged surface: 205.79	Volume: 272.25
Hydrophobic surface: 353.783	Hydrophilic surface: 171.957

Pharmacophoric Properties
Hydrogen bond donors: 2	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.