MMsINC Database Search


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MMsINC code: MMs02046008

Type: Neutral
Formula: C₁₃H₁₂FN₅O

SMILES:

Fc1ccc(-n2ncc3c2ncnc3NCCO)cc1

InChI:

InChI=1/C13H12FN5O/c14-9-1-3-10(4-2-9)19-13-11(7-18-19)12(15-5-6-20)16-8-17-13/h1-4,7-8,20H,5-6H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0302 kcal/mol

Physical Properties
Molecular Weight: 273.271 g/mol	logS: -3.25299	SlogP: 1.3588	Reactive groups: 0

Topological Properties
Globularity: 0.0190631	Sterimol/B1: 2.25773	Sterimol/B2: 2.51064	Sterimol/B3: 3.03831
Sterimol/B4: 6.20861	Sterimol/L: 16.3971

Surface and Volume Properties
Accessible surface: 493.461	Positive charged surface: 335.262	Negative charged surface: 152.823	Volume: 244.75
Hydrophobic surface: 357.427	Hydrophilic surface: 136.034

Pharmacophoric Properties
Hydrogen bond donors: 2	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.