MMsINC Database Search


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MMsINC code: MMs01085193

Type: Neutral
Formula: C₁₀H₁₃ClN₂O

SMILES:

Clc1ccc(OCC(N(C)C)=N)cc1

InChI:

InChI=1/C10H13ClN2O/c1-13(2)10(12)7-14-9-5-3-8(11)4-6-9/h3-6,12H,7H2,1-2H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5053 kcal/mol

Physical Properties
Molecular Weight: 212.68 g/mol	logS: -2.43689	SlogP: 2.25767	Reactive groups: 1

Topological Properties
Globularity: 0.0167625	Sterimol/B1: 2.51319	Sterimol/B2: 2.5139	Sterimol/B3: 3.31817
Sterimol/B4: 4.50612	Sterimol/L: 14.6081

Surface and Volume Properties
Accessible surface: 431.461	Positive charged surface: 274.029	Negative charged surface: 157.432	Volume: 203.875
Hydrophobic surface: 380.091	Hydrophilic surface: 51.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.