MMsINC Database Search


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MMsINC code: MMs02106799

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₄O

SMILES:

Clc1ccc(NC(=O)c2nc(n(n2)-c2ccc(F)cc2F)C)cc1

InChI:

InChI=1/C16H11ClF2N4O/c1-9-20-15(16(24)21-12-5-2-10(17)3-6-12)22-23(9)14-7-4-11(18)8-13(14)19/h2-8H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5944 kcal/mol

Physical Properties
Molecular Weight: 348.74 g/mol	logS: -4.8196	SlogP: 3.75962	Reactive groups: 0

Topological Properties
Globularity: 0.0242409	Sterimol/B1: 2.13184	Sterimol/B2: 2.30258	Sterimol/B3: 3.91331
Sterimol/B4: 6.84397	Sterimol/L: 18.8947

Surface and Volume Properties
Accessible surface: 571.85	Positive charged surface: 255.1	Negative charged surface: 316.749	Volume: 289.875
Hydrophobic surface: 488.782	Hydrophilic surface: 83.068

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.