MMsINC Database Search


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MMsINC code: MMs01025699

Type: Neutral
Formula: C₁₉H₁₅FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C19H15FN4O2/c20-14-7-5-13(6-8-14)11-22-17(25)12-24-18-15(3-1-9-21-18)23-10-2-4-16(23)19(24)26/h1-10H,11-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6571 kcal/mol

Physical Properties
Molecular Weight: 350.353 g/mol	logS: -3.20596	SlogP: 2.5544	Reactive groups: 0

Topological Properties
Globularity: 0.0298868	Sterimol/B1: 2.41865	Sterimol/B2: 3.09425	Sterimol/B3: 3.40272
Sterimol/B4: 8.36638	Sterimol/L: 17.8029

Surface and Volume Properties
Accessible surface: 594.167	Positive charged surface: 329.088	Negative charged surface: 265.079	Volume: 318.125
Hydrophobic surface: 476.454	Hydrophilic surface: 117.713

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.