MMsINC Database Search


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MMsINC code: MMs03317812

Type: Neutral
Formula: C₁₀H₁₁F₂N₅O

SMILES:

FC1(F)CC(CO)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H11F2N5O/c11-10(12)1-5(2-18)7(10)17-4-16-6-8(13)14-3-15-9(6)17/h3-5,7,18H,1-2H2,(H2,13,14,15)/t5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9927 kcal/mol

Physical Properties
Molecular Weight: 255.228 g/mol	logS: -2.32583	SlogP: 1.1125	Reactive groups: 0

Topological Properties
Globularity: 0.226066	Sterimol/B1: 2.30938	Sterimol/B2: 3.17252	Sterimol/B3: 5.03926
Sterimol/B4: 5.24339	Sterimol/L: 12.0002

Surface and Volume Properties
Accessible surface: 422.351	Positive charged surface: 222.939	Negative charged surface: 129.086	Volume: 207.25
Hydrophobic surface: 147.845	Hydrophilic surface: 274.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.