MMsINC Database Search


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MMsINC code: MMs00698446

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(NCCOC)c2c(n1)cccc2

InChI:

InChI=1/C17H16ClN3O/c1-22-11-10-19-17-14-4-2-3-5-15(14)20-16(21-17)12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0534 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -5.80473	SlogP: 4.0085	Reactive groups: 0

Topological Properties
Globularity: 0.0197257	Sterimol/B1: 2.42441	Sterimol/B2: 3.42761	Sterimol/B3: 3.51991
Sterimol/B4: 9.09939	Sterimol/L: 16.0404

Surface and Volume Properties
Accessible surface: 574.505	Positive charged surface: 340.185	Negative charged surface: 223.554	Volume: 296.375
Hydrophobic surface: 521.142	Hydrophilic surface: 53.363

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.