MMsINC Database Search


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MMsINC code: MMs00091736

Type: Neutral
Formula: C₁₄H₁₇F₂N₅

SMILES:

Fc1cc(NC=2NC3(N=C(N=2)N)CCCCC3)ccc1F

InChI:

InChI=1/C14H17F2N5/c15-10-5-4-9(8-11(10)16)18-13-19-12(17)20-14(21-13)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.8768 kcal/mol

Physical Properties
Molecular Weight: 293.321 g/mol	logS: -4.21815	SlogP: 2.311	Reactive groups: 0

Topological Properties
Globularity: 0.102118	Sterimol/B1: 2.47909	Sterimol/B2: 3.24376	Sterimol/B3: 4.31173
Sterimol/B4: 6.01993	Sterimol/L: 14.8786

Surface and Volume Properties
Accessible surface: 501.026	Positive charged surface: 334.705	Negative charged surface: 166.32	Volume: 260.625
Hydrophobic surface: 381.907	Hydrophilic surface: 119.119

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.