MMsINC Database Search


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MMsINC code: MMs00791749

Type: Neutral
Formula: C₁₃H₈ClIN₂O₃

SMILES:

Ic1cc(C(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4249 kcal/mol

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

Topological Properties
Globularity: 0.0274635	Sterimol/B1: 2.97189	Sterimol/B2: 3.33003	Sterimol/B3: 3.61
Sterimol/B4: 6.96828	Sterimol/L: 14.1975

Surface and Volume Properties
Accessible surface: 499.031	Positive charged surface: 158.648	Negative charged surface: 340.384	Volume: 264.25
Hydrophobic surface: 409.824	Hydrophilic surface: 89.207

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.