MMsINC Database Search


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MMsINC code: MMs02785930

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

ClCC(=O)Nc1ccc2n(cnc2c1C(=O)c1ccccc1)CCO

InChI:

InChI=1/C18H16ClN3O3/c19-10-15(24)21-13-6-7-14-17(20-11-22(14)8-9-23)16(13)18(25)12-4-2-1-3-5-12/h1-7,11,23H,8-10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6416 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -4.53623	SlogP: 2.7033	Reactive groups: 1

Topological Properties
Globularity: 0.0988386	Sterimol/B1: 2.12842	Sterimol/B2: 3.14762	Sterimol/B3: 5.38458
Sterimol/B4: 9.74137	Sterimol/L: 15.1192

Surface and Volume Properties
Accessible surface: 592.781	Positive charged surface: 337.85	Negative charged surface: 254.93	Volume: 320.625
Hydrophobic surface: 390.238	Hydrophilic surface: 202.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.