MMsINC Database Search


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MMsINC code: MMs02516351

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₄

SMILES:

Clc1ccc(nc1)N\C=C/C=N\c1ncc(Cl)cc1

InChI:

InChI=1/C13H10Cl2N4/c14-10-2-4-12(18-8-10)16-6-1-7-17-13-5-3-11(15)9-19-13/h1-9H,(H,16,18)/b6-1-,17-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5626 kcal/mol

Physical Properties
Molecular Weight: 293.157 g/mol	logS: -2.97991	SlogP: 4.1115	Reactive groups: 0

Topological Properties
Globularity: 0.0382124	Sterimol/B1: 2.73717	Sterimol/B2: 3.20764	Sterimol/B3: 3.83254
Sterimol/B4: 5.16185	Sterimol/L: 17.8279

Surface and Volume Properties
Accessible surface: 512.541	Positive charged surface: 243.211	Negative charged surface: 269.33	Volume: 253.5
Hydrophobic surface: 423.465	Hydrophilic surface: 89.076

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.