MMsINC Database Search


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MMsINC code: MMs02110273

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1Cc1nnc(-n2ncc(-c3ccccc3)c2N)cc1

InChI:

InChI=1/C20H15Cl2N5/c21-15-7-6-14(18(22)11-15)10-16-8-9-19(26-25-16)27-20(23)17(12-24-27)13-4-2-1-3-5-13/h1-9,11-12H,10,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.344 kcal/mol

Physical Properties
Molecular Weight: 396.281 g/mol	logS: -6.46768	SlogP: 4.80907	Reactive groups: 0

Topological Properties
Globularity: 0.0748453	Sterimol/B1: 3.81824	Sterimol/B2: 3.86271	Sterimol/B3: 4.31188
Sterimol/B4: 6.09136	Sterimol/L: 18.4569

Surface and Volume Properties
Accessible surface: 637.737	Positive charged surface: 308.484	Negative charged surface: 329.253	Volume: 355.125
Hydrophobic surface: 555.662	Hydrophilic surface: 82.075

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.