MMsINC Database Search


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MMsINC code: MMs00920044

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C15H15ClN2O2/c16-11-5-3-4-10(8-11)14-9-13(18-20-14)15(19)17-12-6-1-2-7-12/h3-5,8-9,12H,1-2,6-7H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4606 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.41567	SlogP: 3.6674	Reactive groups: 0

Topological Properties
Globularity: 0.0319511	Sterimol/B1: 2.565	Sterimol/B2: 3.28197	Sterimol/B3: 3.73412
Sterimol/B4: 5.9921	Sterimol/L: 17.1474

Surface and Volume Properties
Accessible surface: 525.2	Positive charged surface: 278.484	Negative charged surface: 246.716	Volume: 266.375
Hydrophobic surface: 453.557	Hydrophilic surface: 71.643

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.