MMsINC Database Search


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MMsINC code: MMs03218581

Type: Ionized
Formula: C₁₀H₁₁FN₅O₃-

SMILES:

FC1C([O-])C(OC1CO)n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H11FN5O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)/q-1/t4-,5-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7126 kcal/mol

Physical Properties
Molecular Weight: 268.228 g/mol	logS: -1.56043	SlogP: -0.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0911266	Sterimol/B1: 2.80745	Sterimol/B2: 3.15909	Sterimol/B3: 4.05222
Sterimol/B4: 5.39565	Sterimol/L: 13.3162

Surface and Volume Properties
Accessible surface: 438.85	Positive charged surface: 285.59	Negative charged surface: 153.26	Volume: 218.25
Hydrophobic surface: 159.335	Hydrophilic surface: 279.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs03218580
PUBCHEM-ZINC05163035