MMsINC Database Search


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MMsINC code: MMs00597483

Type: Neutral
Formula: C₁₃H₁₅ClN₂O

SMILES:

Clc1cc(NC(=O)N(CC=C)CC=C)ccc1

InChI:

InChI=1/C13H15ClN2O/c1-3-8-16(9-4-2)13(17)15-12-7-5-6-11(14)10-12/h3-7,10H,1-2,8-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4189 kcal/mol

Physical Properties
Molecular Weight: 250.729 g/mol	logS: -3.04895	SlogP: 3.5459	Reactive groups: 0

Topological Properties
Globularity: 0.13746	Sterimol/B1: 2.19298	Sterimol/B2: 3.8155	Sterimol/B3: 4.09686
Sterimol/B4: 8.49738	Sterimol/L: 12.4685

Surface and Volume Properties
Accessible surface: 495.157	Positive charged surface: 256.085	Negative charged surface: 239.072	Volume: 248
Hydrophobic surface: 367.147	Hydrophilic surface: 128.01

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