MMsINC Database Search


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MMsINC code: MMs00131784

Type: Neutral
Formula: C₁₇H₁₇FN₆O

SMILES:

Fc1ccccc1NC(=O)Cn1nc(nn1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H17FN6O/c1-23(2)13-9-7-12(8-10-13)17-20-22-24(21-17)11-16(25)19-15-6-4-3-5-14(15)18/h3-10H,11H2,1-2H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.175 kcal/mol

Physical Properties
Molecular Weight: 340.362 g/mol	logS: -4.13395	SlogP: 2.4503	Reactive groups: 0

Topological Properties
Globularity: 0.0429916	Sterimol/B1: 2.50756	Sterimol/B2: 4.33795	Sterimol/B3: 4.4654
Sterimol/B4: 4.94646	Sterimol/L: 19.6433

Surface and Volume Properties
Accessible surface: 610.901	Positive charged surface: 378.511	Negative charged surface: 232.39	Volume: 315.375
Hydrophobic surface: 509.21	Hydrophilic surface: 101.691

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.