MMsINC Database Search


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MMsINC code: MMs01941300

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1278 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -3.21788	SlogP: 3.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0401863	Sterimol/B1: 2.57547	Sterimol/B2: 3.1753	Sterimol/B3: 4.6559
Sterimol/B4: 5.62972	Sterimol/L: 17.1541

Surface and Volume Properties
Accessible surface: 516.353	Positive charged surface: 275.646	Negative charged surface: 235.421	Volume: 258.375
Hydrophobic surface: 426.424	Hydrophilic surface: 89.929

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.