MMsINC Database Search


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MMsINC code: MMs02480306

Type: Neutral
Formula: C₉H₁₂FN₃O₄

SMILES:

FCC1OC(N2C=CC(=NC2=O)N)C(O)C1O

InChI:

InChI=1/C9H12FN3O4/c10-3-4-6(14)7(15)8(17-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2433 kcal/mol

Physical Properties
Molecular Weight: 245.21 g/mol	logS: -0.59864	SlogP: -1.2909	Reactive groups: 1

Topological Properties
Globularity: 0.105625	Sterimol/B1: 3.14118	Sterimol/B2: 3.21235	Sterimol/B3: 3.57232
Sterimol/B4: 5.48801	Sterimol/L: 11.9153

Surface and Volume Properties
Accessible surface: 405.069	Positive charged surface: 258.332	Negative charged surface: 146.737	Volume: 199.125
Hydrophobic surface: 151.976	Hydrophilic surface: 253.093

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