MMsINC Database Search


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MMsINC code: MMs01296225

Type: Neutral
Formula: C₁₆H₁₃F₂N₅O

SMILES:

FC(F)Oc1ccccc1C1n2c3c(nc2N=C(N1)N)cccc3

InChI:

InChI=1/C16H13F2N5O/c17-14(18)24-12-8-4-1-5-9(12)13-21-15(19)22-16-20-10-6-2-3-7-11(10)23(13)16/h1-8,13-14H,(H3,19,20,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4975 kcal/mol

Physical Properties
Molecular Weight: 329.31 g/mol	logS: -4.47612	SlogP: 3.2494	Reactive groups: 0

Topological Properties
Globularity: 0.155594	Sterimol/B1: 2.16045	Sterimol/B2: 4.01323	Sterimol/B3: 4.70878
Sterimol/B4: 6.41525	Sterimol/L: 12.2886

Surface and Volume Properties
Accessible surface: 493.665	Positive charged surface: 267.438	Negative charged surface: 226.227	Volume: 280
Hydrophobic surface: 278.89	Hydrophilic surface: 214.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.