MMsINC Database Search


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MMsINC code: MMs00178907

Type: Neutral
Formula: C₁₄H₁₄ClN₃O

SMILES:

Clc1cc(NC(=O)NCCc2ccncc2)ccc1

InChI:

InChI=1/C14H14ClN3O/c15-12-2-1-3-13(10-12)18-14(19)17-9-6-11-4-7-16-8-5-11/h1-5,7-8,10H,6,9H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2243 kcal/mol

Physical Properties
Molecular Weight: 275.739 g/mol	logS: -2.73371	SlogP: 3.09917	Reactive groups: 0

Topological Properties
Globularity: 0.0443217	Sterimol/B1: 2.55493	Sterimol/B2: 3.50622	Sterimol/B3: 3.52852
Sterimol/B4: 5.30149	Sterimol/L: 17.2445

Surface and Volume Properties
Accessible surface: 522.042	Positive charged surface: 314.852	Negative charged surface: 207.191	Volume: 257.625
Hydrophobic surface: 441.808	Hydrophilic surface: 80.234

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.