MMsINC Database Search


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MMsINC code: MMs02210319

Type: Neutral
Formula: C₁₂H₁₀ClN₃

SMILES:

Clc1ccc(cc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C12H10ClN3/c13-11-6-4-10(5-7-11)9-15-16-12-3-1-2-8-14-12/h1-9H,(H,14,16)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.107 kcal/mol

Physical Properties
Molecular Weight: 231.686 g/mol	logS: -2.79432	SlogP: 3.181	Reactive groups: 0

Topological Properties
Globularity: 4.46467e-07	Sterimol/B1: 2.09882	Sterimol/B2: 2.10141	Sterimol/B3: 3.44834
Sterimol/B4: 4.53843	Sterimol/L: 15.6769

Surface and Volume Properties
Accessible surface: 460.269	Positive charged surface: 247.066	Negative charged surface: 213.203	Volume: 219.375
Hydrophobic surface: 398.679	Hydrophilic surface: 61.59

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.