MMsINC Database Search


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MMsINC code: MMs01857813

Type: Neutral
Formula: C₁₄H₁₄FN₃O

SMILES:

Fc1cc2c3ncnc(OCCCC)c3[nH]c2cc1

InChI:

InChI=1/C14H14FN3O/c1-2-3-6-19-14-13-12(16-8-17-14)10-7-9(15)4-5-11(10)18-13/h4-5,7-8,18H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7917 kcal/mol

Physical Properties
Molecular Weight: 259.284 g/mol	logS: -4.09394	SlogP: 3.4291	Reactive groups: 0

Topological Properties
Globularity: 0.0113974	Sterimol/B1: 2.37518	Sterimol/B2: 2.37703	Sterimol/B3: 3.44722
Sterimol/B4: 6.491	Sterimol/L: 17.0775

Surface and Volume Properties
Accessible surface: 496.005	Positive charged surface: 325.99	Negative charged surface: 165.253	Volume: 243
Hydrophobic surface: 377.078	Hydrophilic surface: 118.927

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.