MMsINC Database Search


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MMsINC code: MMs02920903

Type: Neutral
Formula: C₁₆H₁₆FN₅O

SMILES:

Fc1ccc(cc1)Cn1ncc(NC(=O)c2nn(cc2)CC)c1

InChI:

InChI=1/C16H16FN5O/c1-2-21-8-7-15(20-21)16(23)19-14-9-18-22(11-14)10-12-3-5-13(17)6-4-12/h3-9,11H,2,10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0031 kcal/mol

Physical Properties
Molecular Weight: 313.336 g/mol	logS: -2.55798	SlogP: 3.072	Reactive groups: 0

Topological Properties
Globularity: 0.0519632	Sterimol/B1: 2.21626	Sterimol/B2: 3.60512	Sterimol/B3: 4.39084
Sterimol/B4: 6.59622	Sterimol/L: 17.6333

Surface and Volume Properties
Accessible surface: 578.933	Positive charged surface: 364.788	Negative charged surface: 214.145	Volume: 294.375
Hydrophobic surface: 439.9	Hydrophilic surface: 139.033

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.