MMsINC Database Search


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MMsINC code: MMs00042558

Type: Neutral
Formula: C₈H₁₁F₂N₅+2

SMILES:

Fc1cc(F)ccc1NC(=[NH2+])NC(=[NH2+])N

InChI:

InChI=1/C8H9F2N5/c9-4-1-2-6(5(10)3-4)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-89.6295 kcal/mol

Physical Properties
Molecular Weight: 215.207 g/mol	logS: -2.70541	SlogP: -2.8448	Reactive groups: 0

Topological Properties
Globularity: 0.028333	Sterimol/B1: 2.097	Sterimol/B2: 2.53198	Sterimol/B3: 3.17537
Sterimol/B4: 5.48671	Sterimol/L: 13.5313

Surface and Volume Properties
Accessible surface: 403.04	Positive charged surface: 265.072	Negative charged surface: 137.968	Volume: 182.875
Hydrophobic surface: 191.482	Hydrophilic surface: 211.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs00042560
APOLLO-ZINC00088728