MMsINC Database Search


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MMsINC code: MMs01981826

Type: Neutral
Formula: C₁₇H₁₄FN₇O

SMILES:

Fc1ccc(cc1)C1n2nnnc2NC(C)=C1C(=O)Nc1ncccc1

InChI:

InChI=1/C17H14FN7O/c1-10-14(16(26)21-13-4-2-3-9-19-13)15(11-5-7-12(18)8-6-11)25-17(20-10)22-23-24-25/h2-9,15H,1H3,(H,19,21,26)(H,20,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8566 kcal/mol

Physical Properties
Molecular Weight: 351.345 g/mol	logS: -3.47726	SlogP: 2.2303	Reactive groups: 0

Topological Properties
Globularity: 0.180864	Sterimol/B1: 2.42694	Sterimol/B2: 3.05141	Sterimol/B3: 4.79005
Sterimol/B4: 9.44174	Sterimol/L: 14.9669

Surface and Volume Properties
Accessible surface: 558.199	Positive charged surface: 284.095	Negative charged surface: 240.212	Volume: 306.75
Hydrophobic surface: 440.208	Hydrophilic surface: 117.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.