MMsINC Database Search


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MMsINC code: MMs00788536

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1ccc(OCCn2c3c(nc2CNC=O)cccc3)cc1

InChI:

InChI=1/C17H16ClN3O2/c18-13-5-7-14(8-6-13)23-10-9-21-16-4-2-1-3-15(16)20-17(21)11-19-12-22/h1-8,12H,9-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2092 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -4.15183	SlogP: 3.5475	Reactive groups: 0

Topological Properties
Globularity: 0.102504	Sterimol/B1: 2.67512	Sterimol/B2: 3.6806	Sterimol/B3: 3.8743
Sterimol/B4: 9.86687	Sterimol/L: 15.8233

Surface and Volume Properties
Accessible surface: 587.688	Positive charged surface: 319.699	Negative charged surface: 267.99	Volume: 302.25
Hydrophobic surface: 464.701	Hydrophilic surface: 122.987

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.