MMsINC Database Search


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MMsINC code: MMs00297862

Type: Neutral
Formula: C₁₄H₁₁FN₂

SMILES:

Fc1ccccc1Cn1c2c(nc1)cccc2

InChI:

InChI=1/C14H11FN2/c15-12-6-2-1-5-11(12)9-17-10-16-13-7-3-4-8-14(13)17/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3952 kcal/mol

Physical Properties
Molecular Weight: 226.254 g/mol	logS: -3.76147	SlogP: 3.4901	Reactive groups: 0

Topological Properties
Globularity: 0.132279	Sterimol/B1: 2.56175	Sterimol/B2: 2.84692	Sterimol/B3: 3.97055
Sterimol/B4: 6.49775	Sterimol/L: 12.1363

Surface and Volume Properties
Accessible surface: 423.468	Positive charged surface: 238.157	Negative charged surface: 185.311	Volume: 219.375
Hydrophobic surface: 384.408	Hydrophilic surface: 39.06

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.