MMsINC Database Search


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MMsINC code: MMs01641212

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₅O₂

SMILES:

Clc1cc(NC(Nc2ncc(cn2)C(=O)c2ccccc2O)=N)cc(Cl)c1

InChI:

InChI=1/C18H13Cl2N5O2/c19-11-5-12(20)7-13(6-11)24-17(21)25-18-22-8-10(9-23-18)16(27)14-3-1-2-4-15(14)26/h1-9,26H,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1367 kcal/mol

Physical Properties
Molecular Weight: 402.241 g/mol	logS: -6.13685	SlogP: 4.17877	Reactive groups: 0

Topological Properties
Globularity: 0.0386821	Sterimol/B1: 2.68464	Sterimol/B2: 3.29023	Sterimol/B3: 5.0549
Sterimol/B4: 5.62943	Sterimol/L: 20.2363

Surface and Volume Properties
Accessible surface: 635.201	Positive charged surface: 319.686	Negative charged surface: 315.516	Volume: 338.25
Hydrophobic surface: 457.944	Hydrophilic surface: 177.257

Pharmacophoric Properties
Hydrogen bond donors: 4	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.