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MMsINC code: MMs03814934

Type: Ionized
Formula: C₁₁H₁₁FN₅O₅-

SMILES:

Fc1nc(N)c2ncn(c2n1)C1OC(COC=O)C(O)C1[O-]

InChI:

InChI=1/C11H11FN5O5/c12-11-15-8(13)5-9(16-11)17(2-14-5)10-7(20)6(19)4(22-10)1-21-3-18/h2-4,6-7,10,19H,1H2,(H2,13,15,16)/q-1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0167 kcal/mol

Physical Properties
Molecular Weight: 312.237 g/mol	logS: -2.43791	SlogP: -1.1265	Reactive groups: 1

Topological Properties
Globularity: 0.0974941	Sterimol/B1: 2.52128	Sterimol/B2: 3.66158	Sterimol/B3: 4.97077
Sterimol/B4: 6.04738	Sterimol/L: 15.0907

Surface and Volume Properties
Accessible surface: 494.281	Positive charged surface: 298.196	Negative charged surface: 196.085	Volume: 241
Hydrophobic surface: 189.137	Hydrophilic surface: 305.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	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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Parent related molecule:

MMs03814933
PUBCHEM-ZINC06599624