MMsINC Database Search


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MMsINC code: MMs02916638

Type: Neutral
Formula: C₂₂H₁₄ClN₃O₃

SMILES:

Clc1cccnc1NC(=O)c1cc(nc2c1cccc2)-c1cc2OCOc2cc1

InChI:

InChI=1/C22H14ClN3O3/c23-16-5-3-9-24-21(16)26-22(27)15-11-18(25-17-6-2-1-4-14(15)17)13-7-8-19-20(10-13)29-12-28-19/h1-11H,12H2,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.756 kcal/mol

Physical Properties
Molecular Weight: 403.825 g/mol	logS: -6.0811	SlogP: 4.9312	Reactive groups: 0

Topological Properties
Globularity: 0.00298262	Sterimol/B1: 2.3726	Sterimol/B2: 2.62173	Sterimol/B3: 2.95113
Sterimol/B4: 10.5371	Sterimol/L: 18.2979

Surface and Volume Properties
Accessible surface: 630.417	Positive charged surface: 339.778	Negative charged surface: 279.803	Volume: 354
Hydrophobic surface: 516.427	Hydrophilic surface: 113.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.