MMsINC Database Search


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MMsINC code: MMs00593434

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃

SMILES:

Clc1ccccc1-c1ncnn1-c1cc(Cl)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6261 kcal/mol

Physical Properties
Molecular Weight: 304.18 g/mol	logS: -6.01596	SlogP: 4.54952	Reactive groups: 0

Topological Properties
Globularity: 0.111547	Sterimol/B1: 3.57378	Sterimol/B2: 3.73241	Sterimol/B3: 3.96735
Sterimol/B4: 7.26239	Sterimol/L: 12.4262

Surface and Volume Properties
Accessible surface: 492.129	Positive charged surface: 233.026	Negative charged surface: 259.103	Volume: 269.125
Hydrophobic surface: 429.226	Hydrophilic surface: 62.903

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.