MMsINC Database Search


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MMsINC code: MMs02414695

Type: Neutral
Formula: C₁₀H₁₄FN₃O₅

SMILES:

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

InChI:

InChI=1/C10H14FN3O5/c11-4-2-14(10(18)13-9(4)12)7-1-5(16)8(17)6(3-15)19-7/h2,5-8,15-17H,1,3H2,(H2,12,13,18)/t5-,6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8372 kcal/mol

Physical Properties
Molecular Weight: 275.236 g/mol	logS: -0.66342	SlogP: -1.4719	Reactive groups: 0

Topological Properties
Globularity: 0.156499	Sterimol/B1: 3.56139	Sterimol/B2: 3.78464	Sterimol/B3: 3.88134
Sterimol/B4: 6.31696	Sterimol/L: 11.5404

Surface and Volume Properties
Accessible surface: 425.62	Positive charged surface: 292.125	Negative charged surface: 133.495	Volume: 219.625
Hydrophobic surface: 179.756	Hydrophilic surface: 245.864

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.