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APOLLO-ZINC04348085

MMsINC code: MMs00059165

Type: Tautomer
Formula: C₇H₆FN₂+

SMILES:

Fc1cc2[nH]c[nH+]c2cc1

InChI:

InChI=1/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4444 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.137 g/mol	logS: -2.07517	SlogP: 1.1211	Reactive groups: 0

Topological Properties
Globularity: 9.7288e-09	Sterimol/B1: 2.09722	Sterimol/B2: 2.09738	Sterimol/B3: 3.28153
Sterimol/B4: 4.74732	Sterimol/L: 9.73314

Surface and Volume Properties
Accessible surface: 299.76	Positive charged surface: 202.701	Negative charged surface: 97.0588	Volume: 124.5
Hydrophobic surface: 190.047	Hydrophilic surface: 109.713

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:

MMs00059164
APOLLO-ZINC04348085