MMsINC Database Search


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MMsINC code: MMs00258988

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1nc(Nc2ccc(N3CCOCC3)cc2)c2c(n1)cccc2

InChI:

InChI=1/C18H17ClN4O/c19-18-21-16-4-2-1-3-15(16)17(22-18)20-13-5-7-14(8-6-13)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.348 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -5.62092	SlogP: 3.8634	Reactive groups: 1

Topological Properties
Globularity: 0.0189853	Sterimol/B1: 2.39978	Sterimol/B2: 2.64998	Sterimol/B3: 3.38701
Sterimol/B4: 7.41315	Sterimol/L: 17.3886

Surface and Volume Properties
Accessible surface: 568.116	Positive charged surface: 339.29	Negative charged surface: 223.696	Volume: 311.875
Hydrophobic surface: 489.603	Hydrophilic surface: 78.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.