MMsINC Database Search


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MMsINC code: MMs01207354

Type: Ionized
Formula: C₁₄H₁₄ClN₂O₂-

SMILES:

Clc1ccc(-n2nc(CC)c(C(=O)[O-])c2CC)cc1

InChI:

InChI=1/C14H15ClN2O2/c1-3-11-13(14(18)19)12(4-2)17(16-11)10-7-5-9(15)6-8-10/h5-8H,3-4H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8462 kcal/mol

Physical Properties
Molecular Weight: 277.731 g/mol	logS: -3.53325	SlogP: 2.01394	Reactive groups: 0

Topological Properties
Globularity: 0.0993488	Sterimol/B1: 2.8956	Sterimol/B2: 2.91732	Sterimol/B3: 3.98147
Sterimol/B4: 6.79849	Sterimol/L: 14.0815

Surface and Volume Properties
Accessible surface: 491.012	Positive charged surface: 255.821	Negative charged surface: 235.19	Volume: 259.875
Hydrophobic surface: 368.765	Hydrophilic surface: 122.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01207353
COMGENEX-ZINC06775225