MMsINC Database Search


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MMsINC code: MMs01751864

Type: Neutral
Formula: C₂₀H₁₇FN₄O

SMILES:

Fc1cc2c3N=CN(\N=C\c4ccc(cc4)C(C)C)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C20H17FN4O/c1-12(2)14-5-3-13(4-6-14)10-23-25-11-22-18-16-9-15(21)7-8-17(16)24-19(18)20(25)26/h3-12,24H,1-2H3/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2058 kcal/mol

Physical Properties
Molecular Weight: 348.381 g/mol	logS: -6.23104	SlogP: 4.5801	Reactive groups: 0

Topological Properties
Globularity: 0.0148444	Sterimol/B1: 2.38398	Sterimol/B2: 3.29483	Sterimol/B3: 4.85577
Sterimol/B4: 4.9729	Sterimol/L: 20.2217

Surface and Volume Properties
Accessible surface: 609.175	Positive charged surface: 348.693	Negative charged surface: 254.598	Volume: 326.75
Hydrophobic surface: 435.623	Hydrophilic surface: 173.552

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.