MMsINC Database Search


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MMsINC code: MMs02314489

Type: Ionized
Formula: C₁₁H₈ClN₄O₂-

SMILES:

Clc1ncnc(Nc2ccc(cc2)C(=O)[O-])c1N

InChI:

InChI=1/C11H9ClN4O2/c12-9-8(13)10(15-5-14-9)16-7-3-1-6(2-4-7)11(17)18/h1-5H,13H2,(H,17,18)(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2322 kcal/mol

Physical Properties
Molecular Weight: 263.664 g/mol	logS: -3.2156	SlogP: 0.8193	Reactive groups: 0

Topological Properties
Globularity: 0.0307482	Sterimol/B1: 2.3871	Sterimol/B2: 2.73564	Sterimol/B3: 3.01584
Sterimol/B4: 5.75917	Sterimol/L: 15.3099

Surface and Volume Properties
Accessible surface: 451.102	Positive charged surface: 218.844	Negative charged surface: 232.258	Volume: 219.875
Hydrophobic surface: 234.151	Hydrophilic surface: 216.951

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:

MMs02314488
NCID-ZINC01680070