MMsINC Database Search


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MMsINC code: MMs00039739

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₃

SMILES:

Clc1cc2NC(=O)C3N(CC(O)C3)C(=O)c2cc1

InChI:

InChI=1/C12H11ClN2O3/c13-6-1-2-8-9(3-6)14-11(17)10-4-7(16)5-15(10)12(8)18/h1-3,7,10,16H,4-5H2,(H,14,17)/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1574 kcal/mol

Physical Properties
Molecular Weight: 266.684 g/mol	logS: -2.65831	SlogP: 0.8675	Reactive groups: 0

Topological Properties
Globularity: 0.069282	Sterimol/B1: 3.03433	Sterimol/B2: 3.0852	Sterimol/B3: 3.10029
Sterimol/B4: 5.37779	Sterimol/L: 14.0789

Surface and Volume Properties
Accessible surface: 430.875	Positive charged surface: 236.138	Negative charged surface: 194.738	Volume: 222.125
Hydrophobic surface: 288.549	Hydrophilic surface: 142.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.