MMsINC Database Search


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MMsINC code: MMs00341242

Type: Neutral
Formula: C₁₁H₁₂ClN₃

SMILES:

Clc1ccc(cc1)Cn1nc(cc1N)C

InChI:

InChI=1/C11H12ClN3/c1-8-6-11(13)15(14-8)7-9-2-4-10(12)5-3-9/h2-6H,7,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4147 kcal/mol

Physical Properties
Molecular Weight: 221.691 g/mol	logS: -2.56265	SlogP: 2.74182	Reactive groups: 0

Topological Properties
Globularity: 0.137457	Sterimol/B1: 2.63706	Sterimol/B2: 3.3151	Sterimol/B3: 4.44793
Sterimol/B4: 6.02837	Sterimol/L: 13.2123

Surface and Volume Properties
Accessible surface: 432.906	Positive charged surface: 231.436	Negative charged surface: 201.469	Volume: 212.125
Hydrophobic surface: 363.186	Hydrophilic surface: 69.72

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.