MMsINC Database Search


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MMsINC code: MMs03176731

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1N)C

InChI:

InChI=1/C14H19N3O4/c1-6-3-8-9(4-7(6)2)17(14(15)16-8)13-12(20)11(19)10(5-18)21-13/h3-4,10-13,18-20H,5H2,1-2H3,(H2,15,16)/t10-,11+,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.555 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -2.53364	SlogP: -0.05766	Reactive groups: 0

Topological Properties
Globularity: 0.0872623	Sterimol/B1: 2.81894	Sterimol/B2: 3.97428	Sterimol/B3: 5.30493
Sterimol/B4: 6.15968	Sterimol/L: 12.3308

Surface and Volume Properties
Accessible surface: 482.333	Positive charged surface: 344.189	Negative charged surface: 138.144	Volume: 264.875
Hydrophobic surface: 274.439	Hydrophilic surface: 207.894

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.