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MMsINC code: MMs02381495

Type: Ionized
Formula: C₁₀H₁₁FN₅O₄-

SMILES:

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

InChI:

InChI=1/C10H11FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)/q-1/t3-,5+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3805 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -1.93092	SlogP: -1.3072	Reactive groups: 1

Topological Properties
Globularity: 0.12098	Sterimol/B1: 2.48373	Sterimol/B2: 3.82634	Sterimol/B3: 3.93117
Sterimol/B4: 6.08022	Sterimol/L: 13.3011

Surface and Volume Properties
Accessible surface: 451.698	Positive charged surface: 281.296	Negative charged surface: 170.402	Volume: 222.25
Hydrophobic surface: 180.229	Hydrophilic surface: 271.469

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02381494
NCID-ZINC03872577