MMsINC Database Search


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MMsINC code: MMs00822576

Type: Neutral
Formula: C₁₆H₁₀ClN₃O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H10ClN3O3/c17-12-7-6-11(9-14(12)20(22)23)16(21)19-13-5-1-3-10-4-2-8-18-15(10)13/h1-9H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.631 kcal/mol

Physical Properties
Molecular Weight: 327.727 g/mol	logS: -5.46793	SlogP: 4.0487	Reactive groups: 0

Topological Properties
Globularity: 0.0126907	Sterimol/B1: 2.21033	Sterimol/B2: 2.54917	Sterimol/B3: 3.12469
Sterimol/B4: 7.3375	Sterimol/L: 16.2498

Surface and Volume Properties
Accessible surface: 521.827	Positive charged surface: 233.714	Negative charged surface: 282.617	Volume: 276.375
Hydrophobic surface: 400.558	Hydrophilic surface: 121.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.