MMsINC Database Search


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MMsINC code: MMs02046044

Type: Neutral
Formula: C₁₃H₁₂FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3NCC)cc1

InChI:

InChI=1/C13H12FN5/c1-2-15-12-11-7-18-19(13(11)17-8-16-12)10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1336 kcal/mol

Physical Properties
Molecular Weight: 257.272 g/mol	logS: -3.78274	SlogP: 2.3864	Reactive groups: 0

Topological Properties
Globularity: 0.0186175	Sterimol/B1: 2.55576	Sterimol/B2: 2.68587	Sterimol/B3: 3.54659
Sterimol/B4: 5.24058	Sterimol/L: 16.3986

Surface and Volume Properties
Accessible surface: 474.147	Positive charged surface: 312.114	Negative charged surface: 156.031	Volume: 236.25
Hydrophobic surface: 365.275	Hydrophilic surface: 108.872

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.