MMsINC Database Search


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MMsINC code: MMs01024017

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

O(C)c1cc2c(nc(nc2N)Nc2ccc(cc2)C(OCC)=O)cc1OC

InChI:

InChI=1/C19H20N4O4/c1-4-27-18(24)11-5-7-12(8-6-11)21-19-22-14-10-16(26-3)15(25-2)9-13(14)17(20)23-19/h5-10H,4H2,1-3H3,(H3,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6056 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -5.19832	SlogP: 3.1495	Reactive groups: 0

Topological Properties
Globularity: 0.0144665	Sterimol/B1: 2.54005	Sterimol/B2: 3.7859	Sterimol/B3: 4.54516
Sterimol/B4: 4.961	Sterimol/L: 20.5865

Surface and Volume Properties
Accessible surface: 652.574	Positive charged surface: 473.752	Negative charged surface: 174.524	Volume: 339.375
Hydrophobic surface: 453.381	Hydrophilic surface: 199.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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.