MMsINC Database Search


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MMsINC code: MMs02096215

Type: Neutral
Formula: C₂₁H₁₄ClF₃N₄O₃

SMILES:

Clc1cc(cnc1C1N=C(c2c1cccc2)C=C1C(=O)N(C)C(=O)N(C)C1=O)C(F)(F
)F

InChI:

InChI=1/C21H14ClF3N4O3/c1-28-18(30)13(19(31)29(2)20(28)32)8-15-11-5-3-4-6-12(11)16(27-15)17-14(22)7-10(9-26-17)21(23,24)25/h3-9,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0067 kcal/mol

Physical Properties
Molecular Weight: 462.815 g/mol	logS: -5.60116	SlogP: 4.0297	Reactive groups: 0

Topological Properties
Globularity: 0.155367	Sterimol/B1: 2.60707	Sterimol/B2: 5.06579	Sterimol/B3: 6.56503
Sterimol/B4: 7.55391	Sterimol/L: 16.6769

Surface and Volume Properties
Accessible surface: 663.523	Positive charged surface: 348.869	Negative charged surface: 314.654	Volume: 371.5
Hydrophobic surface: 458.359	Hydrophilic surface: 205.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.