MMsINC Database Search


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MMsINC code: MMs00882210

Type: Neutral
Formula: C₁₆H₁₆FN₅

SMILES:

Fc1ccc(cc1)-c1n2N=C(NC3CCCC3)C=Cc2nn1

InChI:

InChI=1/C16H16FN5/c17-12-7-5-11(6-8-12)16-20-19-15-10-9-14(21-22(15)16)18-13-3-1-2-4-13/h5-10,13H,1-4H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1238 kcal/mol

Physical Properties
Molecular Weight: 297.337 g/mol	logS: -4.65325	SlogP: 2.8048	Reactive groups: 0

Topological Properties
Globularity: 0.0644651	Sterimol/B1: 3.17403	Sterimol/B2: 3.81416	Sterimol/B3: 5.08527
Sterimol/B4: 6.83093	Sterimol/L: 14.1876

Surface and Volume Properties
Accessible surface: 519.398	Positive charged surface: 298.024	Negative charged surface: 221.374	Volume: 278.875
Hydrophobic surface: 452.68	Hydrophilic surface: 66.718

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.