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MMsINC code: MMs01742552

Type: Ionized
Formula: C₁₅H₁₃FN₅O+

SMILES:

Fc1cc2c3N=CN(CCc4[nH+]c[nH]c4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C15H12FN5O/c16-9-1-2-12-11(5-9)13-14(20-12)15(22)21(8-19-13)4-3-10-6-17-7-18-10/h1-2,5-8,20H,3-4H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.086 kcal/mol

Physical Properties
Molecular Weight: 298.301 g/mol	logS: -3.28166	SlogP: 1.80747	Reactive groups: 0

Topological Properties
Globularity: 0.0162541	Sterimol/B1: 2.38536	Sterimol/B2: 3.1874	Sterimol/B3: 3.46237
Sterimol/B4: 4.45959	Sterimol/L: 17.3765

Surface and Volume Properties
Accessible surface: 520.173	Positive charged surface: 365.56	Negative charged surface: 148.963	Volume: 265.5
Hydrophobic surface: 311.238	Hydrophilic surface: 208.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01742551
IBS-ZINC00506728