MMsINC Database Search


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MMsINC code: MMs03454287

Type: Neutral
Formula: C₁₁H₁₂FN₅O₂

SMILES:

FC1C=CC(OC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C11H12FN5O2/c12-7-2-1-6(3-18)19-11(7)17-5-16-8-9(13)14-4-15-10(8)17/h1-2,4-7,11,18H,3H2,(H2,13,14,15)/t6-,7+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5 kcal/mol

Physical Properties
Molecular Weight: 265.248 g/mol	logS: -2.19727	SlogP: 0.7079	Reactive groups: 0

Topological Properties
Globularity: 0.0701693	Sterimol/B1: 2.44906	Sterimol/B2: 2.4696	Sterimol/B3: 4.23001
Sterimol/B4: 5.4072	Sterimol/L: 13.8173

Surface and Volume Properties
Accessible surface: 457.691	Positive charged surface: 346.245	Negative charged surface: 111.445	Volume: 226.125
Hydrophobic surface: 199.336	Hydrophilic surface: 258.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.