MMsINC Database Search


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MMsINC code: MMs01838595

Type: Neutral
Formula: C₁₇H₁₇FN₄O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1OCC=C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H17FN4O3/c1-4-9-25-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-11-5-7-12(18)8-6-11/h4-8H,1,9-10H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.50473 kcal/mol

Physical Properties
Molecular Weight: 344.346 g/mol	logS: -3.89956	SlogP: 2.5435	Reactive groups: 0

Topological Properties
Globularity: 0.114923	Sterimol/B1: 2.0784	Sterimol/B2: 2.64602	Sterimol/B3: 4.8394
Sterimol/B4: 10.0022	Sterimol/L: 14.7005

Surface and Volume Properties
Accessible surface: 579.732	Positive charged surface: 388.527	Negative charged surface: 191.205	Volume: 311.375
Hydrophobic surface: 431.946	Hydrophilic surface: 147.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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.