MMsINC Database Search


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MMsINC code: MMs01746869

Type: Neutral
Formula: C₁₉H₁₇FN₄O

SMILES:

Fc1ccc(cc1)CCNc1ncnc2c1[nH]c1cc(OC)ccc12

InChI:

InChI=1/C19H17FN4O/c1-25-14-6-7-15-16(10-14)24-18-17(15)22-11-23-19(18)21-9-8-12-2-4-13(20)5-3-12/h2-7,10-11,24H,8-9H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5001 kcal/mol

Physical Properties
Molecular Weight: 336.37 g/mol	logS: -4.67557	SlogP: 3.91337	Reactive groups: 0

Topological Properties
Globularity: 0.0265952	Sterimol/B1: 2.83686	Sterimol/B2: 3.61898	Sterimol/B3: 3.62033
Sterimol/B4: 6.62987	Sterimol/L: 20.5827

Surface and Volume Properties
Accessible surface: 600.43	Positive charged surface: 387.781	Negative charged surface: 207.114	Volume: 317.25
Hydrophobic surface: 485.916	Hydrophilic surface: 114.514

Pharmacophoric Properties
Hydrogen bond donors: 2	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.