MMsINC Database Search


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MMsINC code: MMs02348127

Type: Neutral
Formula: C₁₀H₁₄ClN₂O+

SMILES:

ClCC[n+]1cc(ccc1)C(=O)NCC

InChI:

InChI=1/C10H13ClN2O/c1-2-12-10(14)9-4-3-6-13(8-9)7-5-11/h3-4,6,8H,2,5,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6718 kcal/mol

Physical Properties
Molecular Weight: 213.688 g/mol	logS: -1.23498	SlogP: 1.229	Reactive groups: 1

Topological Properties
Globularity: 0.0370244	Sterimol/B1: 2.70307	Sterimol/B2: 2.87622	Sterimol/B3: 3.79621
Sterimol/B4: 4.72446	Sterimol/L: 15.0893

Surface and Volume Properties
Accessible surface: 438.539	Positive charged surface: 283.448	Negative charged surface: 155.091	Volume: 206.375
Hydrophobic surface: 270.3	Hydrophilic surface: 168.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.