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MMsINC code: MMs01780897

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C\NCCO

InChI:

InChI=1/C15H17N3O4/c1-9-3-4-11(7-10(9)2)18-14(21)12(8-16-5-6-19)13(20)17-15(18)22/h3-4,7-8,16,19H,5-6H2,1-2H3,(H,17,20,22)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9343 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.04006	SlogP: 0.35204	Reactive groups: 0

Topological Properties
Globularity: 0.08154	Sterimol/B1: 2.9674	Sterimol/B2: 4.12377	Sterimol/B3: 4.52213
Sterimol/B4: 7.0146	Sterimol/L: 14.4164

Surface and Volume Properties
Accessible surface: 547.317	Positive charged surface: 352.016	Negative charged surface: 195.3	Volume: 276.5
Hydrophobic surface: 352.127	Hydrophilic surface: 195.19

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

MMs01780898
IBS-ZINC02028293