MMsINC Database Search


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MMsINC code: MMs02170314

Type: Neutral
Formula: C₁₂H₁₀ClN₃

SMILES:

Clc1ccc(cc1)/C(=N\c1ncccc1)/N

InChI:

InChI=1/C12H10ClN3/c13-10-6-4-9(5-7-10)12(14)16-11-3-1-2-8-15-11/h1-8H,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3509 kcal/mol

Physical Properties
Molecular Weight: 231.686 g/mol	logS: -3.34304	SlogP: 2.772	Reactive groups: 0

Topological Properties
Globularity: 0.127394	Sterimol/B1: 2.93402	Sterimol/B2: 3.58049	Sterimol/B3: 5.00564
Sterimol/B4: 5.6195	Sterimol/L: 11.5846

Surface and Volume Properties
Accessible surface: 423.422	Positive charged surface: 233.182	Negative charged surface: 190.241	Volume: 213.875
Hydrophobic surface: 337.155	Hydrophilic surface: 86.267

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.