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PUBCHEM-ZINC00524243

MMsINC code: MMs02699516

Type: Tautomer
Formula: C₁₂H₉FN₂

SMILES:

Fc1ccc(cc1)\C=N/c1ncccc1

InChI:

InChI=1/C12H9FN2/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h1-9H/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7102 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 200.216 g/mol	logS: -2.65772	SlogP: 2.9713	Reactive groups: 0

Topological Properties
Globularity: 0.162494	Sterimol/B1: 2.68814	Sterimol/B2: 3.97463	Sterimol/B3: 4.60306
Sterimol/B4: 4.90952	Sterimol/L: 11.0017

Surface and Volume Properties
Accessible surface: 387.135	Positive charged surface: 225.281	Negative charged surface: 161.854	Volume: 189.125
Hydrophobic surface: 334.861	Hydrophilic surface: 52.274

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02699515
PUBCHEM-ZINC00524243