MMsINC Database Search


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MMsINC code: MMs02494459

Type: Neutral
Formula: C₁₄H₁₄FN₃O₂

SMILES:

Fc1ccc(N\N=C/c2c(O)c(ncc2CO)C)cc1

InChI:

InChI=1/C14H14FN3O2/c1-9-14(20)13(10(8-19)6-16-9)7-17-18-12-4-2-11(15)3-5-12/h2-7,18-20H,8H2,1H3/b17-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9294 kcal/mol

Physical Properties
Molecular Weight: 275.283 g/mol	logS: -1.76621	SlogP: 2.43942	Reactive groups: 0

Topological Properties
Globularity: 0.10235	Sterimol/B1: 1.969	Sterimol/B2: 3.21938	Sterimol/B3: 3.68714
Sterimol/B4: 8.1722	Sterimol/L: 13.7548

Surface and Volume Properties
Accessible surface: 493.656	Positive charged surface: 313.16	Negative charged surface: 180.497	Volume: 252.125
Hydrophobic surface: 378.466	Hydrophilic surface: 115.19

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.