MMsINC Database Search


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MMsINC code: MMs00663620

Type: Neutral
Formula: C₁₃H₈ClIN₂O₃

SMILES:

Ic1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C13H8ClIN2O3/c14-8-1-6-12(17(19)20)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6097 kcal/mol

Physical Properties
Molecular Weight: 402.575 g/mol	logS: -5.87091	SlogP: 4.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0847028	Sterimol/B1: 2.42402	Sterimol/B2: 4.51527	Sterimol/B3: 4.83531
Sterimol/B4: 5.7079	Sterimol/L: 16.1091

Surface and Volume Properties
Accessible surface: 514.397	Positive charged surface: 162.402	Negative charged surface: 351.995	Volume: 265.875
Hydrophobic surface: 416.363	Hydrophilic surface: 98.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.