MMsINC Database Search


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MMsINC code: MMs03055013

Type: Neutral
Formula: C₁₅H₁₃F₂N

SMILES:

Fc1cc(F)ccc1C1Nc2c(C1)cc(cc2)C

InChI:

InChI=1/C15H13F2N/c1-9-2-5-14-10(6-9)7-15(18-14)12-4-3-11(16)8-13(12)17/h2-6,8,15,18H,7H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0424 kcal/mol

Physical Properties
Molecular Weight: 245.272 g/mol	logS: -4.19699	SlogP: 4.07799	Reactive groups: 0

Topological Properties
Globularity: 0.106177	Sterimol/B1: 2.52985	Sterimol/B2: 3.34231	Sterimol/B3: 4.40972
Sterimol/B4: 4.68051	Sterimol/L: 14.137

Surface and Volume Properties
Accessible surface: 455.16	Positive charged surface: 251.917	Negative charged surface: 203.243	Volume: 232.625
Hydrophobic surface: 432.702	Hydrophilic surface: 22.458

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.