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MMsINC code: MMs01780898

Type: Tautomer
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)=65.7691 kcal/mol

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

Topological Properties
Globularity: 0.0480686	Sterimol/B1: 2.52674	Sterimol/B2: 3.98424	Sterimol/B3: 4.25758
Sterimol/B4: 4.63067	Sterimol/L: 16.9973

Surface and Volume Properties
Accessible surface: 546.64	Positive charged surface: 348.944	Negative charged surface: 197.696	Volume: 276.5
Hydrophobic surface: 350.594	Hydrophilic surface: 196.046

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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Parent related molecule:

MMs01780897
IBS-ZINC02028293