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MMsINC code: MMs01958089

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)NC1CCC(O)=O

InChI:

InChI=1/C16H17N3O4/c20-14(21)6-5-13-15(22)19(16(23)18-13)8-7-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,13,17H,5-8H2,(H,18,23)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.6856 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.23329	SlogP: 1.49557	Reactive groups: 0

Topological Properties
Globularity: 0.0520668	Sterimol/B1: 2.51695	Sterimol/B2: 3.22841	Sterimol/B3: 3.8769
Sterimol/B4: 7.15548	Sterimol/L: 17.4504

Surface and Volume Properties
Accessible surface: 553.044	Positive charged surface: 330.31	Negative charged surface: 218.015	Volume: 286.375
Hydrophobic surface: 310.233	Hydrophilic surface: 242.811

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01958090
IBS-ZINC06624118