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MMsINC code: MMs01793772

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C15H17N3O4/c1-9(2)13(15(21)22)17-12(19)7-18-8-16-11-6-4-3-5-10(11)14(18)20/h3-6,8-9,13H,7H2,1-2H3,(H,17,19)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8026 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.8809	SlogP: 1.0276	Reactive groups: 0

Topological Properties
Globularity: 0.0695677	Sterimol/B1: 2.41091	Sterimol/B2: 3.70629	Sterimol/B3: 4.69895
Sterimol/B4: 4.86799	Sterimol/L: 16.38

Surface and Volume Properties
Accessible surface: 536.489	Positive charged surface: 338.404	Negative charged surface: 198.085	Volume: 277.25
Hydrophobic surface: 319.891	Hydrophilic surface: 216.598

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

MMs01793773
IBS-ZINC02135145