MMsINC Database Search


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MMsINC code: MMs02920431

Type: Neutral
Formula: C₁₇H₁₈FN₅O

SMILES:

Fc1ccc(cc1)Cn1nc(C)c(NC(=O)c2n(ncc2)C)c1C

InChI:

InChI=1/C17H18FN5O/c1-11-16(20-17(24)15-8-9-19-22(15)3)12(2)23(21-11)10-13-4-6-14(18)7-5-13/h4-9H,10H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2794 kcal/mol

Physical Properties
Molecular Weight: 327.363 g/mol	logS: -2.85755	SlogP: 3.29874	Reactive groups: 0

Topological Properties
Globularity: 0.0942325	Sterimol/B1: 2.20445	Sterimol/B2: 2.59283	Sterimol/B3: 4.91327
Sterimol/B4: 7.2701	Sterimol/L: 16.8114

Surface and Volume Properties
Accessible surface: 570.796	Positive charged surface: 353.959	Negative charged surface: 216.836	Volume: 309.625
Hydrophobic surface: 494.702	Hydrophilic surface: 76.094

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.