MMsINC Database Search


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MMsINC code: MMs02751951

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C(=O)C)c1ccc(NC(=O)C)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15N3O3/c1-10(21)18-12-7-8-16(23-11(2)22)13(9-12)17-19-14-5-3-4-6-15(14)20-17/h3-9H,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1942 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -5.05321	SlogP: 3.1136	Reactive groups: 0

Topological Properties
Globularity: 0.0270256	Sterimol/B1: 2.9765	Sterimol/B2: 3.05619	Sterimol/B3: 3.55478
Sterimol/B4: 8.18148	Sterimol/L: 15.3676

Surface and Volume Properties
Accessible surface: 542.087	Positive charged surface: 312.015	Negative charged surface: 230.072	Volume: 288.375
Hydrophobic surface: 433.065	Hydrophilic surface: 109.022

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.