MMsINC Database Search


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MMsINC code: MMs00134936

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(OC(C(=O)NCc2ccncc2)C)ccc1

InChI:

InChI=1/C15H15ClN2O2/c1-11(20-14-4-2-3-13(16)9-14)15(19)18-10-12-5-7-17-8-6-12/h2-9,11H,10H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6547 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.17909	SlogP: 3.0851	Reactive groups: 0

Topological Properties
Globularity: 0.0786194	Sterimol/B1: 1.969	Sterimol/B2: 3.75576	Sterimol/B3: 5.4807
Sterimol/B4: 5.56645	Sterimol/L: 16.0632

Surface and Volume Properties
Accessible surface: 542.281	Positive charged surface: 313.555	Negative charged surface: 228.726	Volume: 270.75
Hydrophobic surface: 452.27	Hydrophilic surface: 90.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.