MMsINC Database Search


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MMsINC code: MMs02197810

Type: Neutral
Formula: C₁₂H₈ClN₃O

SMILES:

Clc1cc2[nH]c(nc2nc1)-c1ccc(O)cc1

InChI:

InChI=1/C12H8ClN3O/c13-8-5-10-12(14-6-8)16-11(15-10)7-1-3-9(17)4-2-7/h1-6,17H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0725 kcal/mol

Physical Properties
Molecular Weight: 245.669 g/mol	logS: -4.8415	SlogP: 2.9839	Reactive groups: 0

Topological Properties
Globularity: 0.00215613	Sterimol/B1: 2.13106	Sterimol/B2: 2.21008	Sterimol/B3: 2.43945
Sterimol/B4: 4.91205	Sterimol/L: 15.5077

Surface and Volume Properties
Accessible surface: 435.398	Positive charged surface: 225.28	Negative charged surface: 210.118	Volume: 212.125
Hydrophobic surface: 326.138	Hydrophilic surface: 109.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.