MMsINC Database Search


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MMsINC code: MMs00672785

Type: Neutral
Formula: C₁₈H₁₄ClF₂N₃O₂

SMILES:

Clc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C18H14ClF2N3O2/c1-9-15(17(25)23-10-6-7-13(20)14(21)8-10)16(24-18(26)22-9)11-4-2-3-5-12(11)19/h2-8,16H,1H3,(H,23,25)(H2,22,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2381 kcal/mol

Physical Properties
Molecular Weight: 377.778 g/mol	logS: -5.43007	SlogP: 3.9803	Reactive groups: 0

Topological Properties
Globularity: 0.172372	Sterimol/B1: 2.47336	Sterimol/B2: 3.13562	Sterimol/B3: 5.09636
Sterimol/B4: 9.32642	Sterimol/L: 14.7189

Surface and Volume Properties
Accessible surface: 546.548	Positive charged surface: 259.896	Negative charged surface: 286.652	Volume: 313.125
Hydrophobic surface: 435.335	Hydrophilic surface: 111.213

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.