MMsINC Database Search


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MMsINC code: MMs02690204

Type: Neutral
Formula: C₉H₁₁ClN₂O

SMILES:

Clc1ncccc1C(=O)NC(C)C

InChI:

InChI=1/C9H11ClN2O/c1-6(2)12-9(13)7-4-3-5-11-8(7)10/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1609 kcal/mol

Physical Properties
Molecular Weight: 198.653 g/mol	logS: -1.97284	SlogP: 1.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0713746	Sterimol/B1: 2.43211	Sterimol/B2: 2.63956	Sterimol/B3: 3.98304
Sterimol/B4: 6.09856	Sterimol/L: 12.3178

Surface and Volume Properties
Accessible surface: 397.331	Positive charged surface: 230.631	Negative charged surface: 166.7	Volume: 186.25
Hydrophobic surface: 304.315	Hydrophilic surface: 93.016

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.