MMsINC Database Search


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MMsINC code: MMs01183059

Type: Neutral
Formula: C₁₅H₁₇F₂N₃

SMILES:

Fc1cc(ccc1F)Cn1ccnc1CNCC1CC1

InChI:

InChI=1/C15H17F2N3/c16-13-4-3-12(7-14(13)17)10-20-6-5-19-15(20)9-18-8-11-1-2-11/h3-7,11,18H,1-2,8-10H2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7628 kcal/mol

Physical Properties
Molecular Weight: 277.318 g/mol	logS: -2.442	SlogP: 3.242	Reactive groups: 0

Topological Properties
Globularity: 0.0741687	Sterimol/B1: 2.97414	Sterimol/B2: 4.02963	Sterimol/B3: 5.01133
Sterimol/B4: 6.03755	Sterimol/L: 14.9807

Surface and Volume Properties
Accessible surface: 524.024	Positive charged surface: 323.774	Negative charged surface: 200.25	Volume: 268.75
Hydrophobic surface: 413.076	Hydrophilic surface: 110.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs01183061
COMGENEX-ZINC06688196