MMsINC Database Search


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MMsINC code: MMs03673841

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃

SMILES:

Clc1ccc(cc1)C(n1ncnc1)c1ccc(Cl)cc1

InChI:

InChI=1/C15H11Cl2N3/c16-13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(17)8-4-12/h1-10,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1525 kcal/mol

Physical Properties
Molecular Weight: 304.18 g/mol	logS: -4.88177	SlogP: 4.3181	Reactive groups: 0

Topological Properties
Globularity: 0.190206	Sterimol/B1: 2.54523	Sterimol/B2: 4.87803	Sterimol/B3: 5.25691
Sterimol/B4: 6.94153	Sterimol/L: 13.7653

Surface and Volume Properties
Accessible surface: 501.345	Positive charged surface: 221.209	Negative charged surface: 280.135	Volume: 269.125
Hydrophobic surface: 425.117	Hydrophilic surface: 76.228

Pharmacophoric Properties
Hydrogen bond donors: 0	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.