MMsINC Database Search


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MMsINC code: MMs01210122

Type: Ionized
Formula: C₁₅H₁₆ClN₂O₂-

SMILES:

Clc1ccccc1-n1nc(C(C)C)c(C(=O)[O-])c1CC

InChI:

InChI=1/C15H17ClN2O2/c1-4-11-13(15(19)20)14(9(2)3)17-18(11)12-8-6-5-7-10(12)16/h5-9H,4H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1413 kcal/mol

Physical Properties
Molecular Weight: 291.758 g/mol	logS: -3.73502	SlogP: 2.57497	Reactive groups: 0

Topological Properties
Globularity: 0.168733	Sterimol/B1: 2.53791	Sterimol/B2: 2.9385	Sterimol/B3: 4.82326
Sterimol/B4: 7.28265	Sterimol/L: 12.7831

Surface and Volume Properties
Accessible surface: 499.975	Positive charged surface: 275.23	Negative charged surface: 224.744	Volume: 274.25
Hydrophobic surface: 367.873	Hydrophilic surface: 132.102

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

search links for this molecule:

Parent related molecule:

MMs01210121
COMGENEX-ZINC06800822