MMsINC Database Search


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MMsINC code: MMs03454255

Type: Neutral
Formula: C₁₂H₁₆FN₅O₂

SMILES:

FC1C(CO)C(CC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C12H16FN5O2/c13-9-7(3-20)6(2-19)1-8(9)18-5-17-10-11(14)15-4-16-12(10)18/h4-9,19-20H,1-3H2,(H2,14,15,16)/t6-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4169 kcal/mol

Physical Properties
Molecular Weight: 281.291 g/mol	logS: -1.81997	SlogP: 0.4238	Reactive groups: 0

Topological Properties
Globularity: 0.117655	Sterimol/B1: 2.40433	Sterimol/B2: 3.72728	Sterimol/B3: 5.32607
Sterimol/B4: 5.74115	Sterimol/L: 13.8401

Surface and Volume Properties
Accessible surface: 483.936	Positive charged surface: 374.227	Negative charged surface: 109.708	Volume: 245.75
Hydrophobic surface: 204.104	Hydrophilic surface: 279.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.