MMsINC Database Search


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MMsINC code: MMs00306175

Type: Neutral
Formula: C₁₇H₁₃ClN₃O₂+

SMILES:

Clc1ccccc1C1C(C#N)C(=O)NC(=O)C1[n+]1ccccc1

InChI:

InChI=1/C17H12ClN3O2/c18-13-7-3-2-6-11(13)14-12(10-19)16(22)20-17(23)15(14)21-8-4-1-5-9-21/h1-9,12,14-15H/p+1/t12-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.16 kcal/mol

Physical Properties
Molecular Weight: 326.763 g/mol	logS: -3.27715	SlogP: 1.84408	Reactive groups: 0

Topological Properties
Globularity: 0.311797	Sterimol/B1: 2.47247	Sterimol/B2: 4.01521	Sterimol/B3: 4.60715
Sterimol/B4: 8.6627	Sterimol/L: 11.4814

Surface and Volume Properties
Accessible surface: 487.096	Positive charged surface: 227.805	Negative charged surface: 259.291	Volume: 283.25
Hydrophobic surface: 310.456	Hydrophilic surface: 176.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.