MMsINC Database Search


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MMsINC code: MMs01064926

Type: Neutral
Formula: C₁₅H₁₄FN₅

SMILES:

Fc1ccc(Nc2ncnc3n4CCCCc4nc23)cc1

InChI:

InChI=1/C15H14FN5/c16-10-4-6-11(7-5-10)19-14-13-15(18-9-17-14)21-8-2-1-3-12(21)20-13/h4-7,9H,1-3,8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7547 kcal/mol

Physical Properties
Molecular Weight: 283.31 g/mol	logS: -4.01174	SlogP: 3.31167	Reactive groups: 0

Topological Properties
Globularity: 0.0273341	Sterimol/B1: 2.43954	Sterimol/B2: 3.55847	Sterimol/B3: 4.3314
Sterimol/B4: 4.50107	Sterimol/L: 16.1772

Surface and Volume Properties
Accessible surface: 498.134	Positive charged surface: 352.244	Negative charged surface: 145.89	Volume: 259.25
Hydrophobic surface: 409.571	Hydrophilic surface: 88.563

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.