MMsINC Database Search


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MMsINC code: MMs01266868

Type: Neutral
Formula: C₁₀H₁₁ClN₂

SMILES:

Clc1cc(\N=C/2\NCCC\2)ccc1

InChI:

InChI=1/C10H11ClN2/c11-8-3-1-4-9(7-8)13-10-5-2-6-12-10/h1,3-4,7H,2,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2429 kcal/mol

Physical Properties
Molecular Weight: 194.665 g/mol	logS: -2.64856	SlogP: 2.7534	Reactive groups: 0

Topological Properties
Globularity: 0.0898202	Sterimol/B1: 2.39355	Sterimol/B2: 2.53464	Sterimol/B3: 3.802
Sterimol/B4: 5.22854	Sterimol/L: 12.5437

Surface and Volume Properties
Accessible surface: 396.285	Positive charged surface: 235.66	Negative charged surface: 160.626	Volume: 183.375
Hydrophobic surface: 329.769	Hydrophilic surface: 66.516

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