MMsINC Database Search


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MMsINC code: MMs02896591

Type: Neutral
Formula: C₉H₇F₂N₅

SMILES:

Fc1cc(cc(F)c1)-c1nc(nc(n1)N)N

InChI:

InChI=1/C9H7F2N5/c10-5-1-4(2-6(11)3-5)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-55.4468 kcal/mol

Physical Properties
Molecular Weight: 223.186 g/mol	logS: -4.37106	SlogP: 0.9812	Reactive groups: 0

Topological Properties
Globularity: 3.20991e-07	Sterimol/B1: 2.09733	Sterimol/B2: 2.09767	Sterimol/B3: 3.28819
Sterimol/B4: 5.69816	Sterimol/L: 11.7821

Surface and Volume Properties
Accessible surface: 397.331	Positive charged surface: 225.988	Negative charged surface: 165.807	Volume: 183
Hydrophobic surface: 200.741	Hydrophilic surface: 196.59

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.