MMsINC Database Search


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MMsINC code: MMs01998568

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O(C(C(=O)NC=1N(C)C(=O)N(C)C(=O)C=1)C)c1ccccc1

InChI:

InChI=1/C15H17N3O4/c1-10(22-11-7-5-4-6-8-11)14(20)16-12-9-13(19)18(3)15(21)17(12)2/h4-10H,1-3H3,(H,16,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1476 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.90033	SlogP: 0.9353	Reactive groups: 0

Topological Properties
Globularity: 0.0464287	Sterimol/B1: 2.12554	Sterimol/B2: 3.03191	Sterimol/B3: 3.80448
Sterimol/B4: 6.1689	Sterimol/L: 17.0939

Surface and Volume Properties
Accessible surface: 535.999	Positive charged surface: 350.695	Negative charged surface: 185.304	Volume: 279.75
Hydrophobic surface: 398.605	Hydrophilic surface: 137.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.