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ENAMINE-ZINC00495099

MMsINC code: MMs01231604

Type: Tautomer
Formula: C₉H₈FN₂+

SMILES:

Fc1ccc(cc1)-c1[nH+]c[nH]c1

InChI:

InChI=1/C9H7FN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8542 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.175 g/mol	logS: -2.65487	SlogP: 1.6349	Reactive groups: 0

Topological Properties
Globularity: 0.0188143	Sterimol/B1: 2.21001	Sterimol/B2: 2.434	Sterimol/B3: 2.55954
Sterimol/B4: 4.80897	Sterimol/L: 11.5308

Surface and Volume Properties
Accessible surface: 345.645	Positive charged surface: 237.847	Negative charged surface: 107.797	Volume: 155.625
Hydrophobic surface: 231.419	Hydrophilic surface: 114.226

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:

MMs01231603
ENAMINE-ZINC00495099