MMsINC Database Search


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MMsINC code: MMs03086168

Type: Neutral
Formula: C₁₀H₁₄FN₃O₄

SMILES:

FCC1(OC(N2C=CC(=NC2=O)N)CC1O)CO

InChI:

InChI=1/C10H14FN3O4/c11-4-10(5-15)6(16)3-8(18-10)14-2-1-7(12)13-9(14)17/h1-2,6,8,15-16H,3-5H2,(H2,12,13,17)/t6-,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5234 kcal/mol

Physical Properties
Molecular Weight: 259.237 g/mol	logS: -0.80041	SlogP: -0.8992	Reactive groups: 1

Topological Properties
Globularity: 0.128571	Sterimol/B1: 3.2472	Sterimol/B2: 3.26048	Sterimol/B3: 4.13506
Sterimol/B4: 5.13185	Sterimol/L: 12.7642

Surface and Volume Properties
Accessible surface: 435.662	Positive charged surface: 296.318	Negative charged surface: 139.344	Volume: 217
Hydrophobic surface: 195.89	Hydrophilic surface: 239.772

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.