MMsINC Database Search


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MMsINC code: MMs02165874

Type: Neutral
Formula: C₁₂H₉Cl₂N₃

SMILES:

Clc1cccc(Cl)c1\C=C\c1nc(ncc1)N

InChI:

InChI=1/C12H9Cl2N3/c13-10-2-1-3-11(14)9(10)5-4-8-6-7-16-12(15)17-8/h1-7H,(H2,15,16,17)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3643 kcal/mol

Physical Properties
Molecular Weight: 266.131 g/mol	logS: -4.47914	SlogP: 3.536	Reactive groups: 0

Topological Properties
Globularity: 0.0408377	Sterimol/B1: 3.36034	Sterimol/B2: 3.50838	Sterimol/B3: 4.11954
Sterimol/B4: 4.6249	Sterimol/L: 13.7515

Surface and Volume Properties
Accessible surface: 464.009	Positive charged surface: 239.379	Negative charged surface: 224.63	Volume: 229.5
Hydrophobic surface: 353.414	Hydrophilic surface: 110.595

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.