MMsINC Database Search


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MMsINC code: MMs02679632

Type: Neutral
Formula: C₁₇H₁₇FN₆O

SMILES:

Fc1cc(NC(=O)Cn2nc(nn2)-c2ccc(N(C)C)cc2)ccc1

InChI:

InChI=1/C17H17FN6O/c1-23(2)15-8-6-12(7-9-15)17-20-22-24(21-17)11-16(25)19-14-5-3-4-13(18)10-14/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)=93.1416 kcal/mol

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

Topological Properties
Globularity: 0.0428433	Sterimol/B1: 2.49119	Sterimol/B2: 4.32427	Sterimol/B3: 4.58782
Sterimol/B4: 4.95619	Sterimol/L: 19.9823

Surface and Volume Properties
Accessible surface: 605.867	Positive charged surface: 377.305	Negative charged surface: 228.562	Volume: 315.125
Hydrophobic surface: 502.722	Hydrophilic surface: 103.145

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.