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MMsINC code: MMs00451296

Type: Ionized
Formula: C₁₅H₁₃N₃O₆-2

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)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0763 kcal/mol

Physical Properties
Molecular Weight: 331.284 g/mol	logS: -2.75058	SlogP: -2.433	Reactive groups: 0

Topological Properties
Globularity: 0.0513928	Sterimol/B1: 2.56777	Sterimol/B2: 3.95041	Sterimol/B3: 4.08756
Sterimol/B4: 5.46436	Sterimol/L: 16.5172

Surface and Volume Properties
Accessible surface: 552.2	Positive charged surface: 281.953	Negative charged surface: 270.247	Volume: 285.75
Hydrophobic surface: 267.815	Hydrophilic surface: 284.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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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Parent related molecule:

MMs00451295
AURORAFEINCHEMIE-ZINC02136133