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NCID-ZINC01673599

MMsINC code: MMs02309442

Type: Tautomer
Formula: C₇H₅F₂N₂+

SMILES:

Fc1cc(F)cc2[nH]c[nH+]c12

InChI:

InChI=1/C7H4F2N2/c8-4-1-5(9)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8408 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.127 g/mol	logS: -2.37015	SlogP: 1.2602	Reactive groups: 0

Topological Properties
Globularity: 1.501e-08	Sterimol/B1: 2.09736	Sterimol/B2: 2.0974	Sterimol/B3: 2.56683
Sterimol/B4: 5.71299	Sterimol/L: 9.72462

Surface and Volume Properties
Accessible surface: 303.299	Positive charged surface: 191.034	Negative charged surface: 112.265	Volume: 128.25
Hydrophobic surface: 181.901	Hydrophilic surface: 121.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02309441
NCID-ZINC01673599