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MMsINC code: MMs01962760

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCc1[nH]cnc1

InChI:

InChI=1/C14H17N3O3/c1-19-12-4-3-10(7-13(12)20-2)14(18)16-6-5-11-8-15-9-17-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9039 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -2.21828	SlogP: 1.39937	Reactive groups: 0

Topological Properties
Globularity: 0.029494	Sterimol/B1: 1.969	Sterimol/B2: 3.16558	Sterimol/B3: 3.74405
Sterimol/B4: 7.5878	Sterimol/L: 17.2059

Surface and Volume Properties
Accessible surface: 536.876	Positive charged surface: 429.54	Negative charged surface: 107.336	Volume: 263.375
Hydrophobic surface: 427.749	Hydrophilic surface: 109.127

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01962761
IBS-ZINC06662402