MMsINC Database Search


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MMsINC code: MMs01348444

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₃

SMILES:

Clc1ncc(cc1)C(OCC(=O)N(CCC#N)C)=O

InChI:

InChI=1/C12H12ClN3O3/c1-16(6-2-5-14)11(17)8-19-12(18)9-3-4-10(13)15-7-9/h3-4,7H,2,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5254 kcal/mol

Physical Properties
Molecular Weight: 281.699 g/mol	logS: -1.87989	SlogP: 1.26388	Reactive groups: 0

Topological Properties
Globularity: 0.0241613	Sterimol/B1: 2.02025	Sterimol/B2: 2.61771	Sterimol/B3: 2.97792
Sterimol/B4: 6.43338	Sterimol/L: 17.5748

Surface and Volume Properties
Accessible surface: 516.34	Positive charged surface: 301.218	Negative charged surface: 215.122	Volume: 249.125
Hydrophobic surface: 343.36	Hydrophilic surface: 172.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.