MMsINC Database Search


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MMsINC code: MMs01732798

Type: Neutral
Formula: C₉H₇FN₆

SMILES:

Fc1cc2c3nnc(nc3[nH]c2cc1)NN

InChI:

InChI=1/C9H7FN6/c10-4-1-2-6-5(3-4)7-8(12-6)13-9(14-11)16-15-7/h1-3H,11H2,(H2,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0299 kcal/mol

Physical Properties
Molecular Weight: 218.195 g/mol	logS: -3.74797	SlogP: 0.9308	Reactive groups: 0

Topological Properties
Globularity: 0.00203073	Sterimol/B1: 2.10741	Sterimol/B2: 2.19951	Sterimol/B3: 3.73655
Sterimol/B4: 4.19611	Sterimol/L: 13.7838

Surface and Volume Properties
Accessible surface: 396.549	Positive charged surface: 217.998	Negative charged surface: 172.74	Volume: 179.875
Hydrophobic surface: 194.902	Hydrophilic surface: 201.647

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.