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MMsINC code: MMs02892556

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1nc(cc1C(O)=O)C

InChI:

InChI=1/C12H11ClN2O2/c1-8-6-11(12(16)17)15(14-8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3567 kcal/mol

Physical Properties
Molecular Weight: 250.685 g/mol	logS: -2.65283	SlogP: 2.85782	Reactive groups: 0

Topological Properties
Globularity: 0.140261	Sterimol/B1: 2.71443	Sterimol/B2: 3.34574	Sterimol/B3: 4.3789
Sterimol/B4: 6.74352	Sterimol/L: 13.1304

Surface and Volume Properties
Accessible surface: 446.289	Positive charged surface: 226.332	Negative charged surface: 219.957	Volume: 223.875
Hydrophobic surface: 344.745	Hydrophilic surface: 101.544

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

MMs02892557
PUBCHEM-ZINC02520649