MMsINC Database Search


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MMsINC code: MMs02706262

Type: Neutral
Formula: C₁₂H₈ClN₃O

SMILES:

Clc1ncccc1-c1oc2c(n1)cc(N)cc2

InChI:

InChI=1/C12H8ClN3O/c13-11-8(2-1-5-15-11)12-16-9-6-7(14)3-4-10(9)17-12/h1-6H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.896 kcal/mol

Physical Properties
Molecular Weight: 245.669 g/mol	logS: -4.20884	SlogP: 3.1254	Reactive groups: 0

Topological Properties
Globularity: 1.48513e-07	Sterimol/B1: 2.09714	Sterimol/B2: 2.09918	Sterimol/B3: 3.47707
Sterimol/B4: 5.66516	Sterimol/L: 14.6032

Surface and Volume Properties
Accessible surface: 432.239	Positive charged surface: 249.516	Negative charged surface: 182.723	Volume: 213.75
Hydrophobic surface: 318.542	Hydrophilic surface: 113.697

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.