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MMsINC code: MMs02547383

Type: Tautomer
Formula: C₁₉H₂₄FN₄+3

SMILES:

Fc1ccc(cc1)-c1[nH+]c2n(C=CC=C2C)c1C[NH+]1CC[NH2+]CC1

InChI:

InChI=1/C19H21FN4/c1-14-3-2-10-24-17(13-23-11-8-21-9-12-23)18(22-19(14)24)15-4-6-16(20)7-5-15/h2-7,10,21H,8-9,11-13H2,1H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.686 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -3.18981	SlogP: 0.2242	Reactive groups: 0

Topological Properties
Globularity: 0.171127	Sterimol/B1: 2.99521	Sterimol/B2: 4.87056	Sterimol/B3: 5.35735
Sterimol/B4: 7.64687	Sterimol/L: 13.7641

Surface and Volume Properties
Accessible surface: 582.552	Positive charged surface: 434.167	Negative charged surface: 148.385	Volume: 331.25
Hydrophobic surface: 470.464	Hydrophilic surface: 112.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

MMs02547382
OAKWOOD-ZINC02599627