MMsINC Database Search


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MMsINC code: MMs03019549

Type: Neutral
Formula: C₉H₁₃ClN₂

SMILES:

Clc1ccccc1CC(NN)C

InChI:

InChI=1/C9H13ClN2/c1-7(12-11)6-8-4-2-3-5-9(8)10/h2-5,7,12H,6,11H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8226 kcal/mol

Physical Properties
Molecular Weight: 184.67 g/mol	logS: -2.1527	SlogP: 1.73427	Reactive groups: 0

Topological Properties
Globularity: 0.211424	Sterimol/B1: 3.16904	Sterimol/B2: 3.54618	Sterimol/B3: 3.9864
Sterimol/B4: 4.83127	Sterimol/L: 11.0903

Surface and Volume Properties
Accessible surface: 380.675	Positive charged surface: 214.876	Negative charged surface: 165.8	Volume: 183.25
Hydrophobic surface: 283.093	Hydrophilic surface: 97.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.