MMsINC Database Search


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MMsINC code: MMs00833027

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1cccc(Nc2nc(nc3c2cccc3)C(OCC)=O)c1C

InChI:

InChI=1/C18H16ClN3O2/c1-3-24-18(23)17-21-15-9-5-4-7-12(15)16(22-17)20-14-10-6-8-13(19)11(14)2/h4-10H,3H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.023 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -5.50152	SlogP: 4.51192	Reactive groups: 0

Topological Properties
Globularity: 0.0295119	Sterimol/B1: 2.75926	Sterimol/B2: 3.25845	Sterimol/B3: 4.2395
Sterimol/B4: 8.83142	Sterimol/L: 16.0473

Surface and Volume Properties
Accessible surface: 587.935	Positive charged surface: 324.335	Negative charged surface: 258.065	Volume: 313.625
Hydrophobic surface: 487.095	Hydrophilic surface: 100.84

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.