MMsINC Database Search


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MMsINC code: MMs00186217

Type: Neutral
Formula: C₁₃H₈ClIN₂O₃

SMILES:

Ic1ccccc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3821 kcal/mol

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

Topological Properties
Globularity: 0.100313	Sterimol/B1: 2.36395	Sterimol/B2: 4.47284	Sterimol/B3: 4.48978
Sterimol/B4: 6.32991	Sterimol/L: 15.4258

Surface and Volume Properties
Accessible surface: 504.459	Positive charged surface: 158.274	Negative charged surface: 346.185	Volume: 263.5
Hydrophobic surface: 418.268	Hydrophilic surface: 86.191

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.