MMsINC Database Search


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MMsINC code: MMs00593443

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃

SMILES:

Clc1ccccc1-c1ncnn1-c1cccc(Cl)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3064 kcal/mol

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

Topological Properties
Globularity: 0.160457	Sterimol/B1: 2.57455	Sterimol/B2: 4.48696	Sterimol/B3: 5.15552
Sterimol/B4: 5.7483	Sterimol/L: 12.9762

Surface and Volume Properties
Accessible surface: 486.977	Positive charged surface: 227.76	Negative charged surface: 259.217	Volume: 269.25
Hydrophobic surface: 433.214	Hydrophilic surface: 53.763

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.