MMsINC Database Search


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MMsINC code: MMs00303219

Type: Neutral
Formula: C₁₆H₁₆FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCC=C)N(C)C(=O)NC2=O

InChI:

InChI=1/C16H16FN5O2/c1-3-8-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-4-6-11(17)7-5-10/h3-7H,1,8-9H2,2H3,(H,18,19)(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.72218 kcal/mol

Physical Properties
Molecular Weight: 329.335 g/mol	logS: -3.75163	SlogP: 2.2344	Reactive groups: 0

Topological Properties
Globularity: 0.141239	Sterimol/B1: 2.68891	Sterimol/B2: 2.96988	Sterimol/B3: 4.82701
Sterimol/B4: 8.9524	Sterimol/L: 13.7

Surface and Volume Properties
Accessible surface: 555.291	Positive charged surface: 348.109	Negative charged surface: 207.183	Volume: 296.75
Hydrophobic surface: 355.247	Hydrophilic surface: 200.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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.