MMsINC Database Search


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MMsINC code: MMs02458537

Type: Neutral
Formula: C₁₅H₂₄F₃N₅+2

SMILES:

FC(F)(F)c1cc(NC(=[NH2+])NC(=[NH2+])NCCCCCC)ccc1

InChI:

InChI=1/C15H22F3N5/c1-2-3-4-5-9-21-13(19)23-14(20)22-12-8-6-7-11(10-12)15(16,17)18/h6-8,10H,2-5,9H2,1H3,(H5,19,20,21,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-80.6075 kcal/mol

Physical Properties
Molecular Weight: 331.386 g/mol	logS: -5.14065	SlogP: 0.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0273448	Sterimol/B1: 3.21592	Sterimol/B2: 3.27013	Sterimol/B3: 4.11274
Sterimol/B4: 6.07899	Sterimol/L: 19.9776

Surface and Volume Properties
Accessible surface: 626.26	Positive charged surface: 414.157	Negative charged surface: 212.103	Volume: 311.625
Hydrophobic surface: 351.031	Hydrophilic surface: 275.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02458538
NCID-ZINC05392983