MMsINC Database Search


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MMsINC code: MMs01972714

Type: Neutral
Formula: C₁₀H₁₃ClN₂O

SMILES:

Clc1cc(NC(=O)N(C)C)ccc1C

InChI:

InChI=1/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3701 kcal/mol

Physical Properties
Molecular Weight: 212.68 g/mol	logS: -2.21696	SlogP: 2.74192	Reactive groups: 0

Topological Properties
Globularity: 0.0303367	Sterimol/B1: 2.66319	Sterimol/B2: 2.82936	Sterimol/B3: 4.14533
Sterimol/B4: 4.43564	Sterimol/L: 12.8354

Surface and Volume Properties
Accessible surface: 424.283	Positive charged surface: 274.617	Negative charged surface: 149.667	Volume: 203
Hydrophobic surface: 387.153	Hydrophilic surface: 37.13

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.