MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02425556

Type: Ionized
Formula: C₁₁H₁₂FN₄O₄-

SMILES:

Fc1nc(c2ncn(c2n1)C1OC(CO)C(O)C1[O-])C

InChI:

InChI=1/C11H12FN4O4/c1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(19)7(18)5(2-17)20-10/h3,5,7-8,10,17-18H,2H2,1H3/q-1/t5-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6443 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -2.21217	SlogP: -0.58098	Reactive groups: 1

Topological Properties
Globularity: 0.116191	Sterimol/B1: 2.23807	Sterimol/B2: 3.75301	Sterimol/B3: 4.0148
Sterimol/B4: 6.1769	Sterimol/L: 13.5883

Surface and Volume Properties
Accessible surface: 460.532	Positive charged surface: 279.393	Negative charged surface: 181.139	Volume: 231.75
Hydrophobic surface: 270.137	Hydrophilic surface: 190.395

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

search links for this molecule:

Parent related molecule:

MMs02425555
NCID-ZINC04994302