MMsINC Database Search


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MMsINC code: MMs00978235

Type: Neutral
Formula: C₁₇H₁₇FN₄O₂

SMILES:

Fc1ccc(cc1)Cn1nc(C)c(NC(=O)c2onc(c2)C)c1C

InChI:

InChI=1/C17H17FN4O2/c1-10-8-15(24-21-10)17(23)19-16-11(2)20-22(12(16)3)9-13-4-6-14(18)7-5-13/h4-8H,9H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5679 kcal/mol

Physical Properties
Molecular Weight: 328.347 g/mol	logS: -3.48724	SlogP: 3.50246	Reactive groups: 0

Topological Properties
Globularity: 0.122447	Sterimol/B1: 3.56265	Sterimol/B2: 3.57322	Sterimol/B3: 5.42223
Sterimol/B4: 6.75661	Sterimol/L: 16.3902

Surface and Volume Properties
Accessible surface: 583.966	Positive charged surface: 326.264	Negative charged surface: 257.702	Volume: 304
Hydrophobic surface: 492.843	Hydrophilic surface: 91.123

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.