MMsINC Database Search


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MMsINC code: MMs02610800

Type: Neutral
Formula: C₁₇H₁₆FN₅

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2ncc(cn2)C)c1)C

InChI:

InChI=1/C17H16FN5/c1-11-8-19-17(20-9-11)10-21-16-7-15(22-12(2)23-16)13-3-5-14(18)6-4-13/h3-9H,10H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8365 kcal/mol

Physical Properties
Molecular Weight: 309.348 g/mol	logS: -3.74096	SlogP: 3.56804	Reactive groups: 0

Topological Properties
Globularity: 0.0264221	Sterimol/B1: 3.62161	Sterimol/B2: 3.62275	Sterimol/B3: 4.96045
Sterimol/B4: 6.74349	Sterimol/L: 17.6387

Surface and Volume Properties
Accessible surface: 582.344	Positive charged surface: 369.327	Negative charged surface: 207.452	Volume: 295.75
Hydrophobic surface: 482.62	Hydrophilic surface: 99.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.