MMsINC Database Search


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MMsINC code: MMs00703207

Type: Neutral
Formula: C₁₆H₁₁ClN₂

SMILES:

Clc1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H11ClN2/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6676 kcal/mol

Physical Properties
Molecular Weight: 266.731 g/mol	logS: -6.41413	SlogP: 4.464	Reactive groups: 1

Topological Properties
Globularity: 4.42792e-07	Sterimol/B1: 2.09725	Sterimol/B2: 2.103	Sterimol/B3: 3.28795
Sterimol/B4: 7.78601	Sterimol/L: 14.7259

Surface and Volume Properties
Accessible surface: 495.069	Positive charged surface: 204.529	Negative charged surface: 279.469	Volume: 253.125
Hydrophobic surface: 458.885	Hydrophilic surface: 36.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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.