MMsINC Database Search


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MMsINC code: MMs00839925

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₂

SMILES:

Clc1ccccc1C(=O)n1nc(cc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H12ClN3O2/c18-14-9-5-4-8-13(14)17(23)21-11-10-15(20-21)16(22)19-12-6-2-1-3-7-12/h1-11H,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.341 kcal/mol

Physical Properties
Molecular Weight: 325.755 g/mol	logS: -4.72734	SlogP: 3.4773	Reactive groups: 0

Topological Properties
Globularity: 0.0105885	Sterimol/B1: 2.59364	Sterimol/B2: 2.69602	Sterimol/B3: 4.15898
Sterimol/B4: 6.66853	Sterimol/L: 16.632

Surface and Volume Properties
Accessible surface: 547.708	Positive charged surface: 254.667	Negative charged surface: 293.041	Volume: 292.25
Hydrophobic surface: 445.935	Hydrophilic surface: 101.773

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.