MMsINC Database Search


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MMsINC code: MMs01190186

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccc(-n2ncc(C(=O)NCc3cccnc3)c2CC)cc1

InChI:

InChI=1/C18H17FN4O/c1-2-17-16(18(24)21-11-13-4-3-9-20-10-13)12-22-23(17)15-7-5-14(19)6-8-15/h3-10,12H,2,11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4384 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -3.00482	SlogP: 3.16517	Reactive groups: 0

Topological Properties
Globularity: 0.0553619	Sterimol/B1: 2.11787	Sterimol/B2: 2.51834	Sterimol/B3: 5.11952
Sterimol/B4: 6.10384	Sterimol/L: 18.5796

Surface and Volume Properties
Accessible surface: 574.936	Positive charged surface: 369.369	Negative charged surface: 205.567	Volume: 308.75
Hydrophobic surface: 483.652	Hydrophilic surface: 91.284

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.