MMsINC Database Search


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MMsINC code: MMs00018406

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1cc(\C(=N/O)\c2ccccc2)c(N)cc1

InChI:

InChI=1/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,17H,15H2/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7884 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -3.72808	SlogP: 3.1488	Reactive groups: 0

Topological Properties
Globularity: 0.217598	Sterimol/B1: 2.57187	Sterimol/B2: 3.6546	Sterimol/B3: 4.56443
Sterimol/B4: 6.5573	Sterimol/L: 12.5895

Surface and Volume Properties
Accessible surface: 450.438	Positive charged surface: 227.99	Negative charged surface: 222.448	Volume: 227.125
Hydrophobic surface: 341.922	Hydrophilic surface: 108.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.