MMsINC Database Search


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MMsINC code: MMs02046016

Type: Neutral
Formula: C₁₈H₁₃F₂N₅

SMILES:

Fc1ccc(cc1)CNc1ncnc2n(ncc12)-c1ccc(F)cc1

InChI:

InChI=1/C18H13F2N5/c19-13-3-1-12(2-4-13)9-21-17-16-10-24-25(18(16)23-11-22-17)15-7-5-14(20)6-8-15/h1-8,10-11H,9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1892 kcal/mol

Physical Properties
Molecular Weight: 337.333 g/mol	logS: -5.51841	SlogP: 3.9722	Reactive groups: 0

Topological Properties
Globularity: 0.0378768	Sterimol/B1: 2.46075	Sterimol/B2: 3.71175	Sterimol/B3: 4.96094
Sterimol/B4: 5.23605	Sterimol/L: 19.003

Surface and Volume Properties
Accessible surface: 572.823	Positive charged surface: 330.536	Negative charged surface: 237	Volume: 300.625
Hydrophobic surface: 491.955	Hydrophilic surface: 80.868

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.