MMsINC Database Search


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MMsINC code: MMs00056049

Type: Neutral
Formula: C₁₄H₉Cl₄N₅O

SMILES:

Clc1ncnc2n(cnc12)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl

InChI:

InChI=1/C14H9Cl4N5O/c15-10-9-11(20-6-19-10)23(7-21-9)13(14(16,17)18)22-12(24)8-4-2-1-3-5-8/h1-7,13H,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7457 kcal/mol

Physical Properties
Molecular Weight: 405.072 g/mol	logS: -6.64046	SlogP: 4.2939	Reactive groups: 0

Topological Properties
Globularity: 0.058516	Sterimol/B1: 2.77796	Sterimol/B2: 4.08233	Sterimol/B3: 5.26337
Sterimol/B4: 5.83862	Sterimol/L: 15.8415

Surface and Volume Properties
Accessible surface: 555.805	Positive charged surface: 211.961	Negative charged surface: 343.844	Volume: 311.5
Hydrophobic surface: 320.821	Hydrophilic surface: 234.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.