MMsINC Database Search


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MMsINC code: MMs03317208

Type: Neutral
Formula: C₁₀H₁₃ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)C(CC)C

InChI:

InChI=1/C10H13ClN2O/c1-3-7(2)10(14)13-9-5-4-8(11)6-12-9/h4-7H,3H2,1-2H3,(H,12,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1911 kcal/mol

Physical Properties
Molecular Weight: 212.68 g/mol	logS: -2.3005	SlogP: 2.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0396889	Sterimol/B1: 2.50478	Sterimol/B2: 3.49784	Sterimol/B3: 3.50766
Sterimol/B4: 4.19757	Sterimol/L: 14.5335

Surface and Volume Properties
Accessible surface: 425.974	Positive charged surface: 252.9	Negative charged surface: 173.074	Volume: 202.625
Hydrophobic surface: 334.221	Hydrophilic surface: 91.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.