MMsINC Database Search


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MMsINC code: MMs03288476

Type: Neutral
Formula: C₁₁H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)C(C)(C)C)Cc1[nH]cnc1

InChI:

InChI=1/C11H17N3O3/c1-11(2,3)10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5091 kcal/mol

Physical Properties
Molecular Weight: 239.275 g/mol	logS: -0.95813	SlogP: 0.56767	Reactive groups: 0

Topological Properties
Globularity: 0.173317	Sterimol/B1: 2.39577	Sterimol/B2: 4.62898	Sterimol/B3: 5.26612
Sterimol/B4: 5.99068	Sterimol/L: 11.1675

Surface and Volume Properties
Accessible surface: 447.094	Positive charged surface: 315.542	Negative charged surface: 131.552	Volume: 231.625
Hydrophobic surface: 252.487	Hydrophilic surface: 194.607

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.