MMsINC Database Search


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MMsINC code: MMs03047997

Type: Neutral
Formula: C₁₄H₁₂FN

SMILES:

Fc1c2NC(Cc2ccc1)c1ccccc1

InChI:

InChI=1/C14H12FN/c15-12-8-4-7-11-9-13(16-14(11)12)10-5-2-1-3-6-10/h1-8,13,16H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.129 kcal/mol

Physical Properties
Molecular Weight: 213.255 g/mol	logS: -3.42809	SlogP: 3.63047	Reactive groups: 0

Topological Properties
Globularity: 0.174435	Sterimol/B1: 2.93736	Sterimol/B2: 3.5653	Sterimol/B3: 4.29529
Sterimol/B4: 5.69765	Sterimol/L: 12.013

Surface and Volume Properties
Accessible surface: 416.121	Positive charged surface: 229.928	Negative charged surface: 186.193	Volume: 209.125
Hydrophobic surface: 387.154	Hydrophilic surface: 28.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.