MMsINC Database Search


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MMsINC code: MMs02361846

Type: Ionized
Formula: C₁₁H₈ClN₄O₂-

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)C(=O)[O-]

InChI:

InChI=1/C11H9ClN4O2/c12-6-3-1-5(2-4-6)7-8(10(17)18)15-11(14)16-9(7)13/h1-4H,(H,17,18)(H4,13,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2218 kcal/mol

Physical Properties
Molecular Weight: 263.664 g/mol	logS: -4.18594	SlogP: 0.3249	Reactive groups: 0

Topological Properties
Globularity: 0.122274	Sterimol/B1: 2.36257	Sterimol/B2: 3.94761	Sterimol/B3: 4.56346
Sterimol/B4: 5.51648	Sterimol/L: 14.0807

Surface and Volume Properties
Accessible surface: 450.264	Positive charged surface: 224.964	Negative charged surface: 224.451	Volume: 220.5
Hydrophobic surface: 199.383	Hydrophilic surface: 250.881

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02361845
NCID-ZINC01750012