MMsINC Database Search


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MMsINC code: MMs02109130

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃

SMILES:

Clc1cccc(Nc2ncnc3c2ccc(Cl)c3)c1C

InChI:

InChI=1/C15H11Cl2N3/c1-9-12(17)3-2-4-13(9)20-15-11-6-5-10(16)7-14(11)18-8-19-15/h2-8H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2646 kcal/mol

Physical Properties
Molecular Weight: 304.18 g/mol	logS: -5.69505	SlogP: 4.98862	Reactive groups: 0

Topological Properties
Globularity: 0.0216458	Sterimol/B1: 2.07889	Sterimol/B2: 2.22902	Sterimol/B3: 3.06727
Sterimol/B4: 7.39316	Sterimol/L: 15.7881

Surface and Volume Properties
Accessible surface: 495.758	Positive charged surface: 224.845	Negative charged surface: 265.906	Volume: 265.625
Hydrophobic surface: 431.933	Hydrophilic surface: 63.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.