MMsINC Database Search


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MMsINC code: MMs00014215

Type: Neutral
Formula: C₇H₉ClN₂

SMILES:

Clc1cc(N)c(cc1N)C

InChI:

InChI=1/C7H9ClN2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2968 kcal/mol

Physical Properties
Molecular Weight: 156.616 g/mol	logS: -1.7214	SlogP: 1.81282	Reactive groups: 0

Topological Properties
Globularity: 0.0186242	Sterimol/B1: 2.1009	Sterimol/B2: 2.41048	Sterimol/B3: 2.51207
Sterimol/B4: 5.72574	Sterimol/L: 9.30275

Surface and Volume Properties
Accessible surface: 330.104	Positive charged surface: 185.906	Negative charged surface: 144.198	Volume: 144.625
Hydrophobic surface: 225.033	Hydrophilic surface: 105.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.