MMsINC Database Search


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MMsINC code: MMs02443930

Type: Neutral
Formula: C₁₁H₁₃ClN₅O₃+

SMILES:

ClCCN1N=[N+](CC1)c1ccc([N+](=O)[O-])cc1C(=O)N

InChI:

InChI=1/C11H12ClN5O3/c12-3-4-15-5-6-16(14-15)10-2-1-8(17(19)20)7-9(10)11(13)18/h1-2,7H,3-6H2,(H-,13,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6835 kcal/mol

Physical Properties
Molecular Weight: 298.71 g/mol	logS: -3.05278	SlogP: 1.2593	Reactive groups: 1

Topological Properties
Globularity: 0.0672371	Sterimol/B1: 2.5187	Sterimol/B2: 3.50245	Sterimol/B3: 3.71416
Sterimol/B4: 7.24402	Sterimol/L: 15.7768

Surface and Volume Properties
Accessible surface: 498.298	Positive charged surface: 278.084	Negative charged surface: 220.214	Volume: 249.875
Hydrophobic surface: 258.436	Hydrophilic surface: 239.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.