MMsINC Database Search


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MMsINC code: MMs02626885

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccoc2C)cc1\C=N\N1CCCC1

InChI:

InChI=1/C17H18ClN3O2/c1-12-15(6-9-23-12)17(22)20-14-4-5-16(18)13(10-14)11-19-21-7-2-3-8-21/h4-6,9-11H,2-3,7-8H2,1H3,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9412 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -4.42733	SlogP: 3.92342	Reactive groups: 0

Topological Properties
Globularity: 0.0248198	Sterimol/B1: 2.11747	Sterimol/B2: 2.16505	Sterimol/B3: 3.90748
Sterimol/B4: 8.93165	Sterimol/L: 17.9429

Surface and Volume Properties
Accessible surface: 593.542	Positive charged surface: 358.202	Negative charged surface: 235.34	Volume: 311
Hydrophobic surface: 531.27	Hydrophilic surface: 62.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.