MMsINC Database Search


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MMsINC code: MMs01210121

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.386 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -3.47457	SlogP: 3.90967	Reactive groups: 0

Topological Properties
Globularity: 0.162114	Sterimol/B1: 2.42225	Sterimol/B2: 2.64066	Sterimol/B3: 4.97521
Sterimol/B4: 7.04396	Sterimol/L: 12.893

Surface and Volume Properties
Accessible surface: 512.55	Positive charged surface: 286.288	Negative charged surface: 226.262	Volume: 275.75
Hydrophobic surface: 364.642	Hydrophilic surface: 147.908

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

MMs01210122
COMGENEX-ZINC06800822