MMsINC Database Search


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MMsINC code: MMs01971398

Type: Neutral
Formula: C₁₆H₁₄FN₂+

SMILES:

Fc1cc2c([nH]cc2\C=C\c2cc[n+](cc2)C)cc1

InChI:

InChI=1/C16H13FN2/c1-19-8-6-12(7-9-19)2-3-13-11-18-16-5-4-14(17)10-15(13)16/h2-11H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3784 kcal/mol

Physical Properties
Molecular Weight: 253.3 g/mol	logS: -3.14197	SlogP: 3.6611	Reactive groups: 0

Topological Properties
Globularity: 0.00288413	Sterimol/B1: 2.10252	Sterimol/B2: 2.51327	Sterimol/B3: 4.01336
Sterimol/B4: 5.11864	Sterimol/L: 16.206

Surface and Volume Properties
Accessible surface: 497.759	Positive charged surface: 303.94	Negative charged surface: 188.014	Volume: 253
Hydrophobic surface: 390.199	Hydrophilic surface: 107.56

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