MMsINC Database Search


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MMsINC code: MMs01867461

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1cc2c3ncnc(OC(C)C)c3[nH]c2cc1

InChI:

InChI=1/C13H12FN3O/c1-7(2)18-13-12-11(15-6-16-13)9-5-8(14)3-4-10(9)17-12/h3-7,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7889 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -3.70416	SlogP: 3.0374	Reactive groups: 0

Topological Properties
Globularity: 0.0428171	Sterimol/B1: 2.06936	Sterimol/B2: 4.38643	Sterimol/B3: 4.57244
Sterimol/B4: 5.0428	Sterimol/L: 14.4171

Surface and Volume Properties
Accessible surface: 457.641	Positive charged surface: 282.309	Negative charged surface: 169.84	Volume: 224
Hydrophobic surface: 326.881	Hydrophilic surface: 130.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.