MMsINC Database Search


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MMsINC code: MMs03295240

Type: Neutral
Formula: C₁₃H₈ClN₂O₂+

SMILES:

Clc1[n+](N2C(=O)c3c(cccc3)C2=O)cccc1

InChI:

InChI=1/C13H8ClN2O2/c14-11-7-3-4-8-15(11)16-12(17)9-5-1-2-6-10(9)13(16)18/h1-8H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2947 kcal/mol

Physical Properties
Molecular Weight: 259.672 g/mol	logS: -3.49802	SlogP: 1.5597	Reactive groups: 0

Topological Properties
Globularity: 0.0960555	Sterimol/B1: 3.30711	Sterimol/B2: 3.63039	Sterimol/B3: 4.67941
Sterimol/B4: 4.68831	Sterimol/L: 13.7039

Surface and Volume Properties
Accessible surface: 440.661	Positive charged surface: 196.95	Negative charged surface: 243.711	Volume: 225.5
Hydrophobic surface: 357.866	Hydrophilic surface: 82.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.