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MMsINC code: MMs02617581

Type: Neutral
Formula: C₁₄H₁₁FN₃+

SMILES:

Fc1ccc(cc1)-c1[nH+]c[nH]c1-c1ccncc1

InChI:

InChI=1/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2108 kcal/mol

Physical Properties
Molecular Weight: 240.261 g/mol	logS: -3.79191	SlogP: 2.6969	Reactive groups: 0

Topological Properties
Globularity: 0.145116	Sterimol/B1: 2.80014	Sterimol/B2: 3.95398	Sterimol/B3: 5.11378
Sterimol/B4: 5.2882	Sterimol/L: 11.9504

Surface and Volume Properties
Accessible surface: 443.86	Positive charged surface: 312.975	Negative charged surface: 130.885	Volume: 227.625
Hydrophobic surface: 339.461	Hydrophilic surface: 104.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02617582
PHARMEK-ZINC00007301