MMsINC Database Search


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MMsINC code: MMs03779759

Type: Neutral
Formula: C₁₁H₁₃FN₃O₆P

SMILES:

P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1F)(O)(=O)C#N

InChI:

InChI=1/C11H13FN3O6P/c1-6-3-15(11(17)14-10(6)16)9-2-7(12)8(21-9)4-20-22(18,19)5-13/h3,7-9H,2,4H2,1H3,(H,18,19)(H,14,16,17)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9121 kcal/mol

Physical Properties
Molecular Weight: 333.212 g/mol	logS: -1.13067	SlogP: -0.072116	Reactive groups: 0

Topological Properties
Globularity: 0.103678	Sterimol/B1: 2.70883	Sterimol/B2: 4.77383	Sterimol/B3: 5.02999
Sterimol/B4: 5.65627	Sterimol/L: 15.287

Surface and Volume Properties
Accessible surface: 532.214	Positive charged surface: 285.786	Negative charged surface: 246.428	Volume: 262.625
Hydrophobic surface: 209.831	Hydrophilic surface: 322.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.