MMsINC Database Search


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MMsINC code: MMs00516202

Type: Neutral
Formula: C₁₈H₁₇ClF₂N₆O

SMILES:

ClC(F)(F)Oc1ccc(Nc2nc(nc(n2)NC)NCc2ccccc2)cc1

InChI:

InChI=1/C18H17ClF2N6O/c1-22-15-25-16(23-11-12-5-3-2-4-6-12)27-17(26-15)24-13-7-9-14(10-8-13)28-18(19,20)21/h2-10H,11H2,1H3,(H3,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.55142 kcal/mol

Physical Properties
Molecular Weight: 406.824 g/mol	logS: -6.86748	SlogP: 5.1232	Reactive groups: 0

Topological Properties
Globularity: 0.0376293	Sterimol/B1: 2.55338	Sterimol/B2: 2.85861	Sterimol/B3: 4.56847
Sterimol/B4: 7.85801	Sterimol/L: 21.5378

Surface and Volume Properties
Accessible surface: 654.244	Positive charged surface: 369.021	Negative charged surface: 285.222	Volume: 349.625
Hydrophobic surface: 390.911	Hydrophilic surface: 263.333

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.