MMsINC Database Search


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MMsINC code: MMs00343769

Type: Neutral
Formula: C₁₂H₁₁FN₂

SMILES:

Fc1ccc(cc1)CNc1ncccc1

InChI:

InChI=1/C12H11FN2/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h1-8H,9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0629 kcal/mol

Physical Properties
Molecular Weight: 202.232 g/mol	logS: -2.29734	SlogP: 3.0992	Reactive groups: 0

Topological Properties
Globularity: 0.0894973	Sterimol/B1: 2.44115	Sterimol/B2: 3.56447	Sterimol/B3: 3.70645
Sterimol/B4: 4.7842	Sterimol/L: 14.428

Surface and Volume Properties
Accessible surface: 420.818	Positive charged surface: 244.674	Negative charged surface: 176.145	Volume: 198.625
Hydrophobic surface: 374.9	Hydrophilic surface: 45.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00343770
ASINEX-ZINC04501579