MMsINC Database Search


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MMsINC code: MMs02439795

Type: Neutral
Formula: C₁₁H₁₃FN₄O₄

SMILES:

FCC1OC(n2c3ncnc(OC)c3nc2)C(O)C1O

InChI:

InChI=1/C11H13FN4O4/c1-19-10-6-9(13-3-14-10)16(4-15-6)11-8(18)7(17)5(2-12)20-11/h3-5,7-8,11,17-18H,2H2,1H3/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.725 kcal/mol

Physical Properties
Molecular Weight: 284.247 g/mol	logS: -1.81841	SlogP: -0.4809	Reactive groups: 1

Topological Properties
Globularity: 0.0646928	Sterimol/B1: 2.75568	Sterimol/B2: 3.06787	Sterimol/B3: 3.93863
Sterimol/B4: 5.26102	Sterimol/L: 14.0469

Surface and Volume Properties
Accessible surface: 468.787	Positive charged surface: 358.276	Negative charged surface: 110.511	Volume: 234.625
Hydrophobic surface: 246.601	Hydrophilic surface: 222.186

Pharmacophoric Properties
Hydrogen bond donors: 2	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.