MMsINC Database Search


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MMsINC code: MMs00523694

Type: Neutral
Formula: C₁₅H₁₅FN₃+

SMILES:

Fc1ccc(NCc2[nH+]c3n(c2)C=CC(=C3)C)cc1

InChI:

InChI=1/C15H14FN3/c1-11-6-7-19-10-14(18-15(19)8-11)9-17-13-4-2-12(16)3-5-13/h2-8,10,17H,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9815 kcal/mol

Physical Properties
Molecular Weight: 256.304 g/mol	logS: -2.93399	SlogP: 3.2074	Reactive groups: 0

Topological Properties
Globularity: 0.0439972	Sterimol/B1: 2.39278	Sterimol/B2: 2.90608	Sterimol/B3: 3.25627
Sterimol/B4: 5.33201	Sterimol/L: 17.0198

Surface and Volume Properties
Accessible surface: 505.293	Positive charged surface: 340.151	Negative charged surface: 165.142	Volume: 251.25
Hydrophobic surface: 416.651	Hydrophilic surface: 88.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00523695
CHEMBLOCK-ZINC01430723