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MMsINC code: MMs00452162

Type: Ionized
Formula: C₁₈H₁₅N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)CCC(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H16N4O4/c23-15(19-16(18(25)26)12-6-2-1-3-7-12)10-11-22-17(24)13-8-4-5-9-14(13)20-21-22/h1-9,16H,10-11H2,(H,19,23)(H,25,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1339 kcal/mol

Physical Properties
Molecular Weight: 351.342 g/mol	logS: -3.8334	SlogP: 1.2341	Reactive groups: 0

Topological Properties
Globularity: 0.0671655	Sterimol/B1: 2.47487	Sterimol/B2: 3.66582	Sterimol/B3: 4.18733
Sterimol/B4: 7.09597	Sterimol/L: 17.0864

Surface and Volume Properties
Accessible surface: 606.654	Positive charged surface: 305.061	Negative charged surface: 301.593	Volume: 318.125
Hydrophobic surface: 454.658	Hydrophilic surface: 151.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs00452161
AURORAFEINCHEMIE-ZINC02241226