MMsINC Database Search


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MMsINC code: MMs00139343

Type: Neutral
Formula: C₁₀H₁₃ClN₂

SMILES:

Clc1cccc(N)c1N1CCCC1

InChI:

InChI=1/C10H13ClN2/c11-8-4-3-5-9(12)10(8)13-6-1-2-7-13/h3-5H,1-2,6-7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.56 kcal/mol

Physical Properties
Molecular Weight: 196.681 g/mol	logS: -2.31984	SlogP: 2.5224	Reactive groups: 0

Topological Properties
Globularity: 0.148486	Sterimol/B1: 3.34738	Sterimol/B2: 3.37079	Sterimol/B3: 3.40964
Sterimol/B4: 5.27633	Sterimol/L: 10.6693

Surface and Volume Properties
Accessible surface: 375.007	Positive charged surface: 249.956	Negative charged surface: 125.051	Volume: 187.25
Hydrophobic surface: 305.51	Hydrophilic surface: 69.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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.