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MMsINC code: MMs01862264

Type: Ionized
Formula: C₁₇H₁₃N₄O₄-

SMILES:

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

InChI:

InChI=1/C17H14N4O4/c22-14(23)10-18-16(24)15(11-6-2-1-3-7-11)21-17(25)12-8-4-5-9-13(12)19-20-21/h1-9,15H,10H2,(H,18,24)(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.054 kcal/mol

Physical Properties
Molecular Weight: 337.315 g/mol	logS: -3.95148	SlogP: 0.844	Reactive groups: 0

Topological Properties
Globularity: 0.118547	Sterimol/B1: 2.36366	Sterimol/B2: 3.61089	Sterimol/B3: 3.74029
Sterimol/B4: 9.63533	Sterimol/L: 14.8792

Surface and Volume Properties
Accessible surface: 566.559	Positive charged surface: 277.565	Negative charged surface: 288.994	Volume: 298.875
Hydrophobic surface: 413.869	Hydrophilic surface: 152.69

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:

MMs01862263
IBS-ZINC02432304