MMsINC Database Search


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MMsINC code: MMs02877913

Type: Neutral
Formula: C₁₀H₁₁ClN₂O

SMILES:

Clc1ccccc1NC(=O)NCC=C

InChI:

InChI=1/C10H11ClN2O/c1-2-7-12-10(14)13-9-6-4-3-5-8(9)11/h2-6H,1,7H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1345 kcal/mol

Physical Properties
Molecular Weight: 210.664 g/mol	logS: -2.65871	SlogP: 2.6475	Reactive groups: 0

Topological Properties
Globularity: 0.0206022	Sterimol/B1: 2.097	Sterimol/B2: 3.40762	Sterimol/B3: 3.73439
Sterimol/B4: 5.23893	Sterimol/L: 14.5342

Surface and Volume Properties
Accessible surface: 426.069	Positive charged surface: 224.379	Negative charged surface: 201.691	Volume: 195.5
Hydrophobic surface: 306.162	Hydrophilic surface: 119.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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.