MMsINC Database Search


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MMsINC code: MMs00851567

Type: Neutral
Formula: C₁₈H₁₃F₂N₅

SMILES:

Fc1cc(F)ccc1Nc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C18H13F2N5/c1-11-3-2-4-13(7-11)25-18-14(9-23-25)17(21-10-22-18)24-16-6-5-12(19)8-15(16)20/h2-10H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4515 kcal/mol

Physical Properties
Molecular Weight: 337.333 g/mol	logS: -6.04829	SlogP: 4.14572	Reactive groups: 0

Topological Properties
Globularity: 0.0265762	Sterimol/B1: 2.53278	Sterimol/B2: 3.36464	Sterimol/B3: 3.93865
Sterimol/B4: 5.51813	Sterimol/L: 18.345

Surface and Volume Properties
Accessible surface: 563.149	Positive charged surface: 321.543	Negative charged surface: 236.071	Volume: 300.5
Hydrophobic surface: 493.206	Hydrophilic surface: 69.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.