MMsINC Database Search


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MMsINC code: MMs02506958

Type: Neutral
Formula: C₁₀H₁₂FN₅O₃

SMILES:

FC1CC(OC1n1c2ncnc(NO)c2nc1)CO

InChI:

InChI=1/C10H12FN5O3/c11-6-1-5(2-17)19-10(6)16-4-14-7-8(15-18)12-3-13-9(7)16/h3-6,10,17-18H,1-2H2,(H,12,13,15)/t5-,6-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6756 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -1.69661	SlogP: 0.7607	Reactive groups: 0

Topological Properties
Globularity: 0.0548053	Sterimol/B1: 2.44414	Sterimol/B2: 2.48248	Sterimol/B3: 4.20149
Sterimol/B4: 5.57305	Sterimol/L: 14.828

Surface and Volume Properties
Accessible surface: 462.256	Positive charged surface: 341.083	Negative charged surface: 121.173	Volume: 222.5
Hydrophobic surface: 197.252	Hydrophilic surface: 265.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.