MMsINC Database Search


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MMsINC code: MMs03205290

Type: Neutral
Formula: C₇H₈FN₅O

SMILES:

FCCn1c2c(nc1)NC(=NC2=O)N

InChI:

InChI=1/C7H8FN5O/c8-1-2-13-3-10-5-4(13)6(14)12-7(9)11-5/h3H,1-2H2,(H3,9,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.027 kcal/mol

Physical Properties
Molecular Weight: 197.173 g/mol	logS: -1.42476	SlogP: -0.0006	Reactive groups: 1

Topological Properties
Globularity: 0.0532696	Sterimol/B1: 2.17769	Sterimol/B2: 2.62478	Sterimol/B3: 3.03949
Sterimol/B4: 5.89812	Sterimol/L: 11.6859

Surface and Volume Properties
Accessible surface: 361.36	Positive charged surface: 248.055	Negative charged surface: 113.304	Volume: 162.5
Hydrophobic surface: 125.549	Hydrophilic surface: 235.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.