MMsINC Database Search


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MMsINC code: MMs03782940

Type: Ionized
Formula: C₉H₁₁FN₃O₄-

SMILES:

FC1C([O-])C(OC1CO)N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H11FN3O4/c10-6-4(3-14)17-8(7(6)15)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14H,3H2,(H2,11,12,16)/q-1/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1361 kcal/mol

Physical Properties
Molecular Weight: 244.202 g/mol	logS: -0.67016	SlogP: -0.4328	Reactive groups: 0

Topological Properties
Globularity: 0.123083	Sterimol/B1: 2.78541	Sterimol/B2: 3.79574	Sterimol/B3: 4.2669
Sterimol/B4: 4.33108	Sterimol/L: 12.3925

Surface and Volume Properties
Accessible surface: 407.108	Positive charged surface: 236.257	Negative charged surface: 170.85	Volume: 197.625
Hydrophobic surface: 168.469	Hydrophilic surface: 238.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03782939
PUBCHEM-ZINC06524890