MMsINC Database Search


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MMsINC code: MMs00866077

Type: Neutral
Formula: C₂₅H₁₉FN₄

SMILES:

Fc1ccc(cc1)CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H19FN4/c26-20-13-11-18(12-14-20)15-27-24-23-22(19-7-3-1-4-8-19)16-30(25(23)29-17-28-24)21-9-5-2-6-10-21/h1-14,16-17H,15H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8394 kcal/mol

Physical Properties
Molecular Weight: 394.453 g/mol	logS: -8.12955	SlogP: 6.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0635167	Sterimol/B1: 2.42324	Sterimol/B2: 3.58734	Sterimol/B3: 3.69081
Sterimol/B4: 9.29018	Sterimol/L: 18.7958

Surface and Volume Properties
Accessible surface: 649.013	Positive charged surface: 378.031	Negative charged surface: 266.36	Volume: 382.75
Hydrophobic surface: 578.953	Hydrophilic surface: 70.06

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.