MMsINC Database Search


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MMsINC code: MMs00075730

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2C=Nc3c(cccc3)C2=O)c(OC)cc1

InChI:

InChI=1/C17H14ClN3O3/c1-24-15-7-6-11(18)8-14(15)20-16(22)9-21-10-19-13-5-3-2-4-12(13)17(21)23/h2-8,10H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3564 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -4.76284	SlogP: 3.1029	Reactive groups: 0

Topological Properties
Globularity: 0.0519981	Sterimol/B1: 2.54267	Sterimol/B2: 3.79034	Sterimol/B3: 3.79469
Sterimol/B4: 7.82515	Sterimol/L: 16.8361

Surface and Volume Properties
Accessible surface: 575.847	Positive charged surface: 339.626	Negative charged surface: 236.221	Volume: 303.875
Hydrophobic surface: 466.297	Hydrophilic surface: 109.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.