MMsINC Database Search


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MMsINC code: MMs01725206

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O(C)c1c(OC)cc(NCc2ccc3nc(nc(N)c3c2C)N)cc1OC

InChI:

InChI=1/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.939 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -4.6786	SlogP: 3.00692	Reactive groups: 0

Topological Properties
Globularity: 0.0904083	Sterimol/B1: 2.56793	Sterimol/B2: 5.58958	Sterimol/B3: 6.1986
Sterimol/B4: 6.42551	Sterimol/L: 19.0576

Surface and Volume Properties
Accessible surface: 638.676	Positive charged surface: 501.314	Negative charged surface: 131.398	Volume: 350
Hydrophobic surface: 432.38	Hydrophilic surface: 206.296

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.