MMsINC Database Search


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MMsINC code: MMs01803842

Type: Neutral
Formula: C₁₉H₁₈FN₅O

SMILES:

Fc1cc2cc(C(=O)N3CCN(CC3)c3ncccn3)c(nc2cc1)C

InChI:

InChI=1/C19H18FN5O/c1-13-16(12-14-11-15(20)3-4-17(14)23-13)18(26)24-7-9-25(10-8-24)19-21-5-2-6-22-19/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.649 kcal/mol

Physical Properties
Molecular Weight: 351.385 g/mol	logS: -3.99712	SlogP: 2.43472	Reactive groups: 0

Topological Properties
Globularity: 0.0958403	Sterimol/B1: 2.12687	Sterimol/B2: 2.22536	Sterimol/B3: 5.6528
Sterimol/B4: 7.72552	Sterimol/L: 17.0491

Surface and Volume Properties
Accessible surface: 587.617	Positive charged surface: 402.292	Negative charged surface: 180.895	Volume: 322.875
Hydrophobic surface: 514.17	Hydrophilic surface: 73.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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.