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MMsINC code: MMs02093951

Type: Neutral
Formula: C₁₄H₁₂ClF₃N₅+

SMILES:

Clc1cc(c[nH+]c1NCCn1c2ncccc2nc1)C(F)(F)F

InChI:

InChI=1/C14H11ClF3N5/c15-10-6-9(14(16,17)18)7-21-12(10)19-4-5-23-8-22-11-2-1-3-20-13(11)23/h1-3,6-8H,4-5H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3247 kcal/mol

Physical Properties
Molecular Weight: 342.732 g/mol	logS: -4.08788	SlogP: 3.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0505304	Sterimol/B1: 2.38863	Sterimol/B2: 3.15003	Sterimol/B3: 3.56026
Sterimol/B4: 7.00252	Sterimol/L: 16.0181

Surface and Volume Properties
Accessible surface: 544.944	Positive charged surface: 299.563	Negative charged surface: 245.38	Volume: 277.75
Hydrophobic surface: 353.954	Hydrophilic surface: 190.99

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs02093952
KEYORGANICS-ZINC01381957