MMsINC Database Search


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MMsINC code: MMs01448338

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₆O

SMILES:

Clc1ccc(NC(=O)CN(C)c2nnnn2-c2ccccc2)cc1C(F)(F)F

InChI:

InChI=1/C17H14ClF3N6O/c1-26(16-23-24-25-27(16)12-5-3-2-4-6-12)10-15(28)22-11-7-8-14(18)13(9-11)17(19,20)21/h2-9H,10H2,1H3,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.95 kcal/mol

Physical Properties
Molecular Weight: 410.787 g/mol	logS: -5.36975	SlogP: 3.7209	Reactive groups: 0

Topological Properties
Globularity: 0.0392246	Sterimol/B1: 2.44438	Sterimol/B2: 4.0945	Sterimol/B3: 5.08655
Sterimol/B4: 5.10555	Sterimol/L: 17.8759

Surface and Volume Properties
Accessible surface: 610.382	Positive charged surface: 256.34	Negative charged surface: 319.775	Volume: 333.125
Hydrophobic surface: 431.897	Hydrophilic surface: 178.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.