MMsINC Database Search


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MMsINC code: MMs02140452

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1cc(C(=O)NCc2ncccc2)c(N)cc1

InChI:

InChI=1/C13H12ClN3O/c14-9-4-5-12(15)11(7-9)13(18)17-8-10-3-1-2-6-16-10/h1-7H,8,15H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0131 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -2.64886	SlogP: 2.5136	Reactive groups: 0

Topological Properties
Globularity: 0.0565064	Sterimol/B1: 2.50761	Sterimol/B2: 4.36752	Sterimol/B3: 4.8314
Sterimol/B4: 5.49272	Sterimol/L: 14.4052

Surface and Volume Properties
Accessible surface: 487.748	Positive charged surface: 274.118	Negative charged surface: 213.63	Volume: 237.375
Hydrophobic surface: 384.888	Hydrophilic surface: 102.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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.