MMsINC Database Search


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MMsINC code: MMs00397450

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C(=O)CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H19N3O4/c1-10(20)19-14(16(22)18-9-15(21)23-2)7-11-8-17-13-6-4-3-5-12(11)13/h3-6,8,14,17H,7,9H2,1-2H3,(H,18,22)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1132 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.47048	SlogP: 0.50427	Reactive groups: 1

Topological Properties
Globularity: 0.0305527	Sterimol/B1: 2.41847	Sterimol/B2: 2.6786	Sterimol/B3: 3.391
Sterimol/B4: 8.39528	Sterimol/L: 17.9969

Surface and Volume Properties
Accessible surface: 555.422	Positive charged surface: 371.289	Negative charged surface: 181.213	Volume: 298.625
Hydrophobic surface: 389.622	Hydrophilic surface: 165.8

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