MMsINC Database Search


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MMsINC code: MMs02610973

Type: Neutral
Formula: C₁₉H₁₉FN₄

SMILES:

Fc1ccccc1-c1nc(nc(N(CC)CC)c1)-c1ccncc1

InChI:

InChI=1/C19H19FN4/c1-3-24(4-2)18-13-17(15-7-5-6-8-16(15)20)22-19(23-18)14-9-11-21-12-10-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2182 kcal/mol

Physical Properties
Molecular Weight: 322.387 g/mol	logS: -5.29851	SlogP: 4.1909	Reactive groups: 0

Topological Properties
Globularity: 0.0522193	Sterimol/B1: 2.0977	Sterimol/B2: 2.44883	Sterimol/B3: 4.49513
Sterimol/B4: 11.4378	Sterimol/L: 14.3581

Surface and Volume Properties
Accessible surface: 576.233	Positive charged surface: 375.366	Negative charged surface: 188.984	Volume: 318.75
Hydrophobic surface: 474.806	Hydrophilic surface: 101.427

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.