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ENAMINE-ZINC00495099

MMsINC code: MMs01231603

Type: Neutral
Formula: C₉H₇FN₂

SMILES:

Fc1ccc(cc1)-c1nc[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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1023 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.167 g/mol	logS: -2.67926	SlogP: 2.2158	Reactive groups: 0

Topological Properties
Globularity: 3.33577e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 2.43664
Sterimol/B4: 4.87963	Sterimol/L: 11.4407

Surface and Volume Properties
Accessible surface: 336.316	Positive charged surface: 197.176	Negative charged surface: 139.14	Volume: 153.375
Hydrophobic surface: 273.398	Hydrophilic surface: 62.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01231604
ENAMINE-ZINC00495099