MMsINC Database Search


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MMsINC code: MMs00612921

Type: Neutral
Formula: C₁₅H₁₀ClN₃O

SMILES:

Clc1ccc(NC(=O)c2cc3nccnc3cc2)cc1

InChI:

InChI=1/C15H10ClN3O/c16-11-2-4-12(5-3-11)19-15(20)10-1-6-13-14(9-10)18-8-7-17-13/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7944 kcal/mol

Physical Properties
Molecular Weight: 283.718 g/mol	logS: -3.38836	SlogP: 3.5355	Reactive groups: 0

Topological Properties
Globularity: 0.0117634	Sterimol/B1: 2.097	Sterimol/B2: 2.79909	Sterimol/B3: 3.02461
Sterimol/B4: 5.15361	Sterimol/L: 17.5586

Surface and Volume Properties
Accessible surface: 493.936	Positive charged surface: 265.668	Negative charged surface: 228.268	Volume: 250.875
Hydrophobic surface: 413.011	Hydrophilic surface: 80.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.