MMsINC Database Search


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MMsINC code: MMs03782352

Type: Neutral
Formula: C₉H₁₁FN₆O₃

SMILES:

FC1=CN(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)N=C1N

InChI:

InChI=1/C9H11FN6O3/c10-4-2-16(9(18)13-8(4)11)7-1-5(14-15-12)6(3-17)19-7/h2,5-7,17H,1,3H2,(H2,11,13,18)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8374 kcal/mol

Physical Properties
Molecular Weight: 270.224 g/mol	logS: -1.23462	SlogP: 0.4852	Reactive groups: 1

Topological Properties
Globularity: 0.0597621	Sterimol/B1: 3.02906	Sterimol/B2: 3.2326	Sterimol/B3: 3.88243
Sterimol/B4: 6.55852	Sterimol/L: 12.7282

Surface and Volume Properties
Accessible surface: 449.989	Positive charged surface: 254.826	Negative charged surface: 195.163	Volume: 215.25
Hydrophobic surface: 179.593	Hydrophilic surface: 270.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules: no related molecules available.