MMsINC Database Search


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MMsINC code: MMs02691344

Type: Neutral
Formula: C₁₀H₁₃ClN₂O

SMILES:

Clc1cccnc1NC(=O)CC(C)C

InChI:

InChI=1/C10H13ClN2O/c1-7(2)6-9(14)13-10-8(11)4-3-5-12-10/h3-5,7H,6H2,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.802 kcal/mol

Physical Properties
Molecular Weight: 212.68 g/mol	logS: -2.61395	SlogP: 2.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0405541	Sterimol/B1: 2.36479	Sterimol/B2: 3.63289	Sterimol/B3: 4.47056
Sterimol/B4: 4.49316	Sterimol/L: 13.3211

Surface and Volume Properties
Accessible surface: 423.712	Positive charged surface: 264.923	Negative charged surface: 158.789	Volume: 201.75
Hydrophobic surface: 338.519	Hydrophilic surface: 85.193

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.