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MMsINC code: MMs02659989

Type: Ionized
Formula: C₁₄H₁₆N₃O₄-

SMILES:

O=C(NNC(=O)c1ccncc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H17N3O4/c18-12(9-5-7-15-8-6-9)16-17-13(19)10-3-1-2-4-11(10)14(20)21/h5-8,10-11H,1-4H2,(H,16,18)(H,17,19)(H,20,21)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9175 kcal/mol

Physical Properties
Molecular Weight: 290.299 g/mol	logS: -1.90943	SlogP: -0.6011	Reactive groups: 0

Topological Properties
Globularity: 0.0463789	Sterimol/B1: 2.98826	Sterimol/B2: 3.19218	Sterimol/B3: 3.60161
Sterimol/B4: 6.28673	Sterimol/L: 15.9134

Surface and Volume Properties
Accessible surface: 520.377	Positive charged surface: 332.176	Negative charged surface: 188.201	Volume: 265.375
Hydrophobic surface: 337.659	Hydrophilic surface: 182.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02659988
PUBCHEM-ZINC00345081