MMsINC Database Search


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MMsINC code: MMs03205153

Type: Neutral
Formula: C₁₂H₈ClN₃

SMILES:

Clc1cc2[nH]c(nc2cc1)-c1ncccc1

InChI:

InChI=1/C12H8ClN3/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9086 kcal/mol

Physical Properties
Molecular Weight: 229.67 g/mol	logS: -3.93519	SlogP: 3.2783	Reactive groups: 0

Topological Properties
Globularity: 1.61282e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09863	Sterimol/B3: 2.96028
Sterimol/B4: 4.94884	Sterimol/L: 14.8648

Surface and Volume Properties
Accessible surface: 428.547	Positive charged surface: 220.684	Negative charged surface: 207.863	Volume: 207.25
Hydrophobic surface: 374.521	Hydrophilic surface: 54.026

Pharmacophoric Properties
Hydrogen bond donors: 2	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.