MMsINC Database Search


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MMsINC code: MMs00524203

Type: Neutral
Formula: C₁₁H₁₇N₃O₃

SMILES:

O1C(C)(C)C(O)(N(CCc2[nH]cnc2)C1=O)C

InChI:

InChI=1/C11H17N3O3/c1-10(2)11(3,16)14(9(15)17-10)5-4-8-6-12-7-13-8/h6-7,16H,4-5H2,1-3H3,(H,12,13)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0129 kcal/mol

Physical Properties
Molecular Weight: 239.275 g/mol	logS: -1.30434	SlogP: 0.89147	Reactive groups: 0

Topological Properties
Globularity: 0.116288	Sterimol/B1: 2.5001	Sterimol/B2: 3.62004	Sterimol/B3: 4.33513
Sterimol/B4: 4.40268	Sterimol/L: 14.0023

Surface and Volume Properties
Accessible surface: 440.419	Positive charged surface: 315.437	Negative charged surface: 124.982	Volume: 227
Hydrophobic surface: 265.323	Hydrophilic surface: 175.096

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00524204
CHEMBLOCK-ZINC01432060