MMsINC Database Search


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MMsINC code: MMs02282367

Type: Neutral
Formula: C₁₁H₉Cl₃N₆O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)Nc1nc(nc(n1)N)N

InChI:

InChI=1/C11H9Cl3N6O2/c12-4-1-6(14)7(2-5(4)13)22-3-8(21)17-11-19-9(15)18-10(16)20-11/h1-2H,3H2,(H5,15,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.1688 kcal/mol

Physical Properties
Molecular Weight: 363.592 g/mol	logS: -5.94686	SlogP: 2.0137	Reactive groups: 0

Topological Properties
Globularity: 0.00273877	Sterimol/B1: 2.37494	Sterimol/B2: 2.37517	Sterimol/B3: 3.9503
Sterimol/B4: 6.04486	Sterimol/L: 17.9519

Surface and Volume Properties
Accessible surface: 567.365	Positive charged surface: 278.933	Negative charged surface: 288.432	Volume: 275.25
Hydrophobic surface: 297.26	Hydrophilic surface: 270.105

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.