MMsINC Database Search


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MMsINC code: MMs00054042

Type: Neutral
Formula: C₈H₁₁ClN₂

SMILES:

Clc1cc(N)c(NCC)cc1

InChI:

InChI=1/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9041 kcal/mol

Physical Properties
Molecular Weight: 170.643 g/mol	logS: -1.96372	SlogP: 2.354	Reactive groups: 0

Topological Properties
Globularity: 0.0235772	Sterimol/B1: 2.37675	Sterimol/B2: 2.37719	Sterimol/B3: 4.22514
Sterimol/B4: 4.32921	Sterimol/L: 12.4206

Surface and Volume Properties
Accessible surface: 368.281	Positive charged surface: 214.806	Negative charged surface: 153.475	Volume: 164.625
Hydrophobic surface: 277.992	Hydrophilic surface: 90.289

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.