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MMsINC code: MMs00451295

Type: Neutral
Formula: C₁₅H₁₅N₃O₆

SMILES:

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

InChI:

InChI=1/C15H15N3O6/c19-12(17-11(15(23)24)5-6-13(20)21)7-18-8-16-10-4-2-1-3-9(10)14(18)22/h1-4,8,11H,5-7H2,(H,17,19)(H,20,21)(H,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3644 kcal/mol

Physical Properties
Molecular Weight: 333.3 g/mol	logS: -2.22968	SlogP: 0.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0456339	Sterimol/B1: 2.87775	Sterimol/B2: 3.802	Sterimol/B3: 4.64709
Sterimol/B4: 5.24718	Sterimol/L: 17.27

Surface and Volume Properties
Accessible surface: 568.967	Positive charged surface: 342.706	Negative charged surface: 226.26	Volume: 289.375
Hydrophobic surface: 280.919	Hydrophilic surface: 288.048

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs00451296
AURORAFEINCHEMIE-ZINC02136133