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MMsINC code: MMs02433302

Type: Ionized
Formula: C₁₂H₁₅FN₅O₄-

SMILES:

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

InChI:

InChI=1/C12H15FN5O4/c1-17(2)9-6-10(16-12(13)15-9)18(4-14-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-20H,3H2,1-2H3/q-1/t5-,7+,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0072 kcal/mol

Physical Properties
Molecular Weight: 312.281 g/mol	logS: -2.13745	SlogP: -0.8234	Reactive groups: 1

Topological Properties
Globularity: 0.0662448	Sterimol/B1: 3.38953	Sterimol/B2: 3.89815	Sterimol/B3: 4.14649
Sterimol/B4: 5.0975	Sterimol/L: 14.6792

Surface and Volume Properties
Accessible surface: 503.927	Positive charged surface: 360.155	Negative charged surface: 143.772	Volume: 260.5
Hydrophobic surface: 317.005	Hydrophilic surface: 186.922

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:

MMs02433301
NCID-ZINC05049549