MMsINC Database Search


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MMsINC code: MMs00246137

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1ccc(NC2=NCC(=O)N2c2ccccc2)cc1

InChI:

InChI=1/C15H12ClN3O/c16-11-6-8-12(9-7-11)18-15-17-10-14(20)19(15)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2723 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -4.51127	SlogP: 3.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0689235	Sterimol/B1: 2.57886	Sterimol/B2: 3.31909	Sterimol/B3: 3.39752
Sterimol/B4: 7.03409	Sterimol/L: 14.9897

Surface and Volume Properties
Accessible surface: 504.13	Positive charged surface: 252.908	Negative charged surface: 251.222	Volume: 259
Hydrophobic surface: 444.388	Hydrophilic surface: 59.742

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.