MMsINC Database Search


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MMsINC code: MMs02228203

Type: Neutral
Formula: C₁₂H₁₂ClN₅O₂

SMILES:

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

InChI:

InChI=1/C12H12ClN5O2/c1-2-8-10(11(14)17-12(15)16-8)6-3-4-7(13)9(5-6)18(19)20/h3-5H,2H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5254 kcal/mol

Physical Properties
Molecular Weight: 293.714 g/mol	logS: -5.10856	SlogP: 2.43197	Reactive groups: 0

Topological Properties
Globularity: 0.178099	Sterimol/B1: 2.49409	Sterimol/B2: 3.10784	Sterimol/B3: 5.26775
Sterimol/B4: 7.54754	Sterimol/L: 13.9381

Surface and Volume Properties
Accessible surface: 482.971	Positive charged surface: 260.618	Negative charged surface: 220.984	Volume: 244.75
Hydrophobic surface: 222.835	Hydrophilic surface: 260.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.