MMsINC Database Search


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MMsINC code: MMs01514402

Type: Neutral
Formula: C₁₉H₁₉FN₄O₂

SMILES:

Fc1cc(C(NNC(=O)c2cc3nc(n(c3cc2)CC)C)=C)c(O)cc1

InChI:

InChI=1/C19H19FN4O2/c1-4-24-12(3)21-16-9-13(5-7-17(16)24)19(26)23-22-11(2)15-10-14(20)6-8-18(15)25/h5-10,22,25H,2,4H2,1,3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1519 kcal/mol

Physical Properties
Molecular Weight: 354.385 g/mol	logS: -4.12422	SlogP: 3.38102	Reactive groups: 1

Topological Properties
Globularity: 0.0245423	Sterimol/B1: 2.31313	Sterimol/B2: 2.78176	Sterimol/B3: 4.13422
Sterimol/B4: 6.0282	Sterimol/L: 19.3866

Surface and Volume Properties
Accessible surface: 619.801	Positive charged surface: 350.742	Negative charged surface: 269.06	Volume: 333.25
Hydrophobic surface: 443.152	Hydrophilic surface: 176.649

Pharmacophoric Properties
Hydrogen bond donors: 3	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.