MMsINC Database Search


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MMsINC code: MMs02753018

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cccnc1NC(=O)C(Oc1ccccc1)CC

InChI:

InChI=1/C15H15ClN2O2/c1-2-13(20-11-7-4-3-5-8-11)15(19)18-14-12(16)9-6-10-17-14/h3-10,13H,2H2,1H3,(H,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3553 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.74808	SlogP: 3.5311	Reactive groups: 0

Topological Properties
Globularity: 0.074325	Sterimol/B1: 2.38993	Sterimol/B2: 2.65209	Sterimol/B3: 4.72262
Sterimol/B4: 6.45184	Sterimol/L: 15.7118

Surface and Volume Properties
Accessible surface: 519.217	Positive charged surface: 291.052	Negative charged surface: 228.166	Volume: 270.75
Hydrophobic surface: 450.071	Hydrophilic surface: 69.146

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.