MMsINC Database Search


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MMsINC code: MMs00854873

Type: Neutral
Formula: C₁₈H₁₈FN₅

SMILES:

Fc1ccc(cc1)C1Nc2n(nc(n2)N)C(C1)c1cc(ccc1)C

InChI:

InChI=1/C18H18FN5/c1-11-3-2-4-13(9-11)16-10-15(12-5-7-14(19)8-6-12)21-18-22-17(20)23-24(16)18/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3968 kcal/mol

Physical Properties
Molecular Weight: 323.375 g/mol	logS: -5.25352	SlogP: 3.64512	Reactive groups: 0

Topological Properties
Globularity: 0.133887	Sterimol/B1: 2.25789	Sterimol/B2: 2.90473	Sterimol/B3: 5.36891
Sterimol/B4: 9.45557	Sterimol/L: 15.3594

Surface and Volume Properties
Accessible surface: 567.69	Positive charged surface: 344.493	Negative charged surface: 223.197	Volume: 306.75
Hydrophobic surface: 424.055	Hydrophilic surface: 143.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.