MMsINC Database Search


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MMsINC code: MMs01541493

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(C(=O)c1nc2n(c1)C=CC=C2)C(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C

InChI:

InChI=1/C19H19N3O5/c1-10-15(19(25)26-4)11(2)20-16(10)17(23)12(3)27-18(24)13-9-22-8-6-5-7-14(22)21-13/h5-9,12,20H,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6761 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -3.02856	SlogP: 2.54034	Reactive groups: 0

Topological Properties
Globularity: 0.0438402	Sterimol/B1: 2.07613	Sterimol/B2: 3.51727	Sterimol/B3: 4.60874
Sterimol/B4: 6.78113	Sterimol/L: 20.3298

Surface and Volume Properties
Accessible surface: 655.067	Positive charged surface: 384.944	Negative charged surface: 270.123	Volume: 342.5
Hydrophobic surface: 483.373	Hydrophilic surface: 171.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.