MMsINC Database Search


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MMsINC code: MMs02332497

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

OC(=O)C(N(C(=O)c1nc2c(nc1)cccc2)C)C(C)C

InChI:

InChI=1/C15H17N3O3/c1-9(2)13(15(20)21)18(3)14(19)12-8-16-10-6-4-5-7-11(10)17-12/h4-9,13H,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.936 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -1.60373	SlogP: 1.811	Reactive groups: 0

Topological Properties
Globularity: 0.0879652	Sterimol/B1: 2.42945	Sterimol/B2: 3.25685	Sterimol/B3: 5.08225
Sterimol/B4: 5.23198	Sterimol/L: 15.1791

Surface and Volume Properties
Accessible surface: 498.803	Positive charged surface: 324.28	Negative charged surface: 174.522	Volume: 270.125
Hydrophobic surface: 324.194	Hydrophilic surface: 174.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02332498
NCID-ZINC01703471