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MMsINC code: MMs00265383

Type: Ionized
Formula: C₁₄H₁₄N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)NCCC(=O)[O-]

InChI:

InChI=1/C14H15N3O4/c18-12(15-7-5-13(19)20)6-8-17-9-16-11-4-2-1-3-10(11)14(17)21/h1-4,9H,5-8H2,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.49136 kcal/mol

Physical Properties
Molecular Weight: 288.283 g/mol	logS: -2.17444	SlogP: -0.5515	Reactive groups: 0

Topological Properties
Globularity: 0.0386511	Sterimol/B1: 2.36147	Sterimol/B2: 3.15203	Sterimol/B3: 3.45446
Sterimol/B4: 5.81777	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 528.419	Positive charged surface: 313.616	Negative charged surface: 214.803	Volume: 263.375
Hydrophobic surface: 309.213	Hydrophilic surface: 219.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00265382
ASINEX-ZINC02210593