MMsINC Database Search


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MMsINC code: MMs01203859

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-n1nc(CCC)c(C(O)=O)c1C

InChI:

InChI=1/C14H15ClN2O2/c1-3-6-11-13(14(18)19)9(2)17(16-11)12-8-5-4-7-10(12)15/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8699 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.58625	SlogP: 3.48479	Reactive groups: 0

Topological Properties
Globularity: 0.06424	Sterimol/B1: 2.9649	Sterimol/B2: 3.14531	Sterimol/B3: 3.2929
Sterimol/B4: 6.4597	Sterimol/L: 14.2047

Surface and Volume Properties
Accessible surface: 506.256	Positive charged surface: 270.573	Negative charged surface: 235.683	Volume: 261
Hydrophobic surface: 388.003	Hydrophilic surface: 118.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01203860
COMGENEX-ZINC06770867