MMsINC Database Search


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MMsINC code: MMs02806227

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₅O

SMILES:

Clc1cc(Cl)ccc1OCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C13H11Cl2N5O/c14-8-1-2-10(9(15)5-8)21-4-3-20-7-19-11-12(16)17-6-18-13(11)20/h1-2,5-7H,3-4H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9988 kcal/mol

Physical Properties
Molecular Weight: 324.171 g/mol	logS: -4.71139	SlogP: 3.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0845337	Sterimol/B1: 2.55026	Sterimol/B2: 2.64026	Sterimol/B3: 5.16854
Sterimol/B4: 5.77574	Sterimol/L: 16.48

Surface and Volume Properties
Accessible surface: 541.829	Positive charged surface: 311.119	Negative charged surface: 230.709	Volume: 271.125
Hydrophobic surface: 383.542	Hydrophilic surface: 158.287

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.