MMsINC Database Search


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MMsINC code: MMs01825627

Type: Neutral
Formula: C₁₃H₁₂FN₃O₂

SMILES:

Fc1cc2c3N=CN(CCCO)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C13H12FN3O2/c14-8-2-3-10-9(6-8)11-12(16-10)13(19)17(7-15-11)4-1-5-18/h2-3,6-7,16,18H,1,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8426 kcal/mol

Physical Properties
Molecular Weight: 261.256 g/mol	logS: -2.71877	SlogP: 1.805	Reactive groups: 0

Topological Properties
Globularity: 0.0332561	Sterimol/B1: 2.96304	Sterimol/B2: 3.26004	Sterimol/B3: 3.46186
Sterimol/B4: 4.34977	Sterimol/L: 15.8091

Surface and Volume Properties
Accessible surface: 467.683	Positive charged surface: 288.128	Negative charged surface: 173.743	Volume: 230
Hydrophobic surface: 313.626	Hydrophilic surface: 154.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.