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MMsINC code: MMs01207353

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3841 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.2728	SlogP: 3.34864	Reactive groups: 0

Topological Properties
Globularity: 0.112182	Sterimol/B1: 2.11333	Sterimol/B2: 2.67035	Sterimol/B3: 3.91244
Sterimol/B4: 6.85044	Sterimol/L: 14.3067

Surface and Volume Properties
Accessible surface: 498.223	Positive charged surface: 268.36	Negative charged surface: 229.863	Volume: 257.875
Hydrophobic surface: 362.826	Hydrophilic surface: 135.397

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

MMs01207354
COMGENEX-ZINC06775225