MMsINC Database Search


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MMsINC code: MMs00678999

Type: Neutral
Formula: C₁₃H₈ClIN₂O₃

SMILES:

Ic1cc(NC(=O)c2cc([N+](=O)[O-])c(Cl)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2954 kcal/mol

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

Topological Properties
Globularity: 0.0176812	Sterimol/B1: 2.09764	Sterimol/B2: 2.98828	Sterimol/B3: 3.97649
Sterimol/B4: 5.78618	Sterimol/L: 16.2579

Surface and Volume Properties
Accessible surface: 510.748	Positive charged surface: 159.98	Negative charged surface: 350.769	Volume: 264.75
Hydrophobic surface: 402.999	Hydrophilic surface: 107.749

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.