MMsINC Database Search


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MMsINC code: MMs01108566

Type: Neutral
Formula: C₁₂H₁₀ClN₃O₂

SMILES:

Clc1cc(C(=O)Nc2ncccn2)c(OC)cc1

InChI:

InChI=1/C12H10ClN3O2/c1-18-10-4-3-8(13)7-9(10)11(17)16-12-14-5-2-6-15-12/h2-7H,1H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2282 kcal/mol

Physical Properties
Molecular Weight: 263.684 g/mol	logS: -3.64414	SlogP: 2.3909	Reactive groups: 0

Topological Properties
Globularity: 0.00486889	Sterimol/B1: 2.37228	Sterimol/B2: 2.37683	Sterimol/B3: 2.52607
Sterimol/B4: 8.68135	Sterimol/L: 13.8457

Surface and Volume Properties
Accessible surface: 470.432	Positive charged surface: 300.169	Negative charged surface: 170.263	Volume: 230.625
Hydrophobic surface: 399.263	Hydrophilic surface: 71.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.