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MMsINC code: MMs03479953

Type: Ionized
Formula: C₁₁H₇ClN₅O₄-

SMILES:

Clc1ccc(N=NC=2C(=O)NC(=O)NC=2N)cc1C(=O)[O-]

InChI:

InChI=1/C11H8ClN5O4/c12-6-2-1-4(3-5(6)10(19)20)16-17-7-8(13)14-11(21)15-9(7)18/h1-3H,(H,19,20)(H4,13,14,15,18,21)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6755 kcal/mol

Physical Properties
Molecular Weight: 308.661 g/mol	logS: -3.35214	SlogP: -0.2456	Reactive groups: 0

Topological Properties
Globularity: 0.0150851	Sterimol/B1: 2.53848	Sterimol/B2: 2.73781	Sterimol/B3: 3.05428
Sterimol/B4: 6.07799	Sterimol/L: 15.4538

Surface and Volume Properties
Accessible surface: 483.89	Positive charged surface: 213.926	Negative charged surface: 269.964	Volume: 238.75
Hydrophobic surface: 183.964	Hydrophilic surface: 299.926

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03479952
PUBCHEM-ZINC05995992