MMsINC Database Search


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MMsINC code: MMs00623292

Type: Neutral
Formula: C₁₂H₁₃ClN₂O

SMILES:

Clc1ccc(OCCn2ccnc2C)cc1

InChI:

InChI=1/C12H13ClN2O/c1-10-14-6-7-15(10)8-9-16-12-4-2-11(13)3-5-12/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7567 kcal/mol

Physical Properties
Molecular Weight: 236.702 g/mol	logS: -2.45441	SlogP: 3.19032	Reactive groups: 0

Topological Properties
Globularity: 0.123805	Sterimol/B1: 2.048	Sterimol/B2: 3.2668	Sterimol/B3: 4.41096
Sterimol/B4: 5.86115	Sterimol/L: 14.7247

Surface and Volume Properties
Accessible surface: 464.635	Positive charged surface: 266.095	Negative charged surface: 198.539	Volume: 225.5
Hydrophobic surface: 422.94	Hydrophilic surface: 41.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.