MMsINC Database Search


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MMsINC code: MMs01536148

Type: Neutral
Formula: C₉H₁₁ClN₂

SMILES:

Cl\C(=N\c1ccccc1)\N(C)C

InChI:

InChI=1/C9H11ClN2/c1-12(2)9(10)11-8-6-4-3-5-7-8/h3-7H,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3151 kcal/mol

Physical Properties
Molecular Weight: 182.654 g/mol	logS: -2.39699	SlogP: 2.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0502923	Sterimol/B1: 2.48445	Sterimol/B2: 2.56178	Sterimol/B3: 3.59747
Sterimol/B4: 5.09161	Sterimol/L: 12.2754

Surface and Volume Properties
Accessible surface: 381.404	Positive charged surface: 254.136	Negative charged surface: 127.268	Volume: 178.375
Hydrophobic surface: 327.263	Hydrophilic surface: 54.141

Pharmacophoric Properties
Hydrogen bond donors: 0	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.