MMsINC Database Search


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MMsINC code: MMs02155109

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

o1nc(cc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C

InChI:

InChI=1/C17H17N3O4/c1-10-7-15(24-20-10)16(21)19-14(17(22)23-2)8-11-9-18-13-6-4-3-5-12(11)13/h3-7,9,14,18H,8H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3289 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.17111	SlogP: 1.97839	Reactive groups: 0

Topological Properties
Globularity: 0.125209	Sterimol/B1: 3.25357	Sterimol/B2: 4.13914	Sterimol/B3: 4.65248
Sterimol/B4: 8.90776	Sterimol/L: 14.992

Surface and Volume Properties
Accessible surface: 588.348	Positive charged surface: 359.189	Negative charged surface: 224.815	Volume: 303.75
Hydrophobic surface: 456.137	Hydrophilic surface: 132.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.