MMsINC Database Search


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MMsINC code: MMs01521383

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1cc(C)c(NC(=O)COc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C17H14ClN3O2/c1-11-8-12(18)6-7-14(11)21-16(22)9-23-17-13-4-2-3-5-15(13)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6791 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -5.38725	SlogP: 3.60912	Reactive groups: 0

Topological Properties
Globularity: 0.0135441	Sterimol/B1: 2.21685	Sterimol/B2: 3.16852	Sterimol/B3: 3.27692
Sterimol/B4: 6.64816	Sterimol/L: 17.8204

Surface and Volume Properties
Accessible surface: 570.252	Positive charged surface: 317.231	Negative charged surface: 247.337	Volume: 293.375
Hydrophobic surface: 462.036	Hydrophilic surface: 108.216

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.