MMsINC Database Search


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MMsINC code: MMs00844102

Type: Neutral
Formula: C₁₇H₁₃ClFN₃O₂

SMILES:

Clc1cc(NC(=O)CC2=NN(C)C(=O)c3c2cccc3)ccc1F

InChI:

InChI=1/C17H13ClFN3O2/c1-22-17(24)12-5-3-2-4-11(12)15(21-22)9-16(23)20-10-6-7-14(19)13(18)8-10/h2-8H,9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.912 kcal/mol

Physical Properties
Molecular Weight: 345.761 g/mol	logS: -4.99308	SlogP: 3.2976	Reactive groups: 0

Topological Properties
Globularity: 0.0180009	Sterimol/B1: 2.05576	Sterimol/B2: 3.01702	Sterimol/B3: 3.10365
Sterimol/B4: 8.25823	Sterimol/L: 17.0797

Surface and Volume Properties
Accessible surface: 559.49	Positive charged surface: 312.52	Negative charged surface: 246.97	Volume: 295.5
Hydrophobic surface: 475.06	Hydrophilic surface: 84.43

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.