MMsINC Database Search


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MMsINC code: MMs00101057

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C1CC(=O)c2c(nc(nc2)N)C1

InChI:

InChI=1/C17H19N3O4/c1-22-14-6-10(7-15(23-2)16(14)24-3)9-4-12-11(13(21)5-9)8-19-17(18)20-12/h6-9H,4-5H2,1-3H3,(H2,18,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3911 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.98905	SlogP: 1.99727	Reactive groups: 0

Topological Properties
Globularity: 0.115254	Sterimol/B1: 2.23015	Sterimol/B2: 3.64759	Sterimol/B3: 5.48692
Sterimol/B4: 9.50784	Sterimol/L: 16.5672

Surface and Volume Properties
Accessible surface: 575.977	Positive charged surface: 465.025	Negative charged surface: 110.952	Volume: 304.125
Hydrophobic surface: 407.554	Hydrophilic surface: 168.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.