MMsINC Database Search


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MMsINC code: MMs03075639

Type: Neutral
Formula: C₁₀H₁₂FN₃O₄

SMILES:

FC1=CN(C2OC(CO)C(O)C2=C)C(=O)N=C1N

InChI:

InChI=1/C10H12FN3O4/c1-4-7(16)6(3-15)18-9(4)14-2-5(11)8(12)13-10(14)17/h2,6-7,9,15-16H,1,3H2,(H2,12,13,17)/t6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6682 kcal/mol

Physical Properties
Molecular Weight: 257.221 g/mol	logS: -1.17001	SlogP: -0.6667	Reactive groups: 0

Topological Properties
Globularity: 0.131782	Sterimol/B1: 2.12201	Sterimol/B2: 2.83086	Sterimol/B3: 3.98728
Sterimol/B4: 7.04113	Sterimol/L: 12.5333

Surface and Volume Properties
Accessible surface: 435.228	Positive charged surface: 272.532	Negative charged surface: 162.696	Volume: 213.125
Hydrophobic surface: 180.8	Hydrophilic surface: 254.428

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.