MMsINC Database Search


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MMsINC code: MMs02134454

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1cc2c(ncnc2Nc2cc(OC)ccc2)cc1OC

InChI:

InChI=1/C17H17N3O3/c1-21-12-6-4-5-11(7-12)20-17-13-8-15(22-2)16(23-3)9-14(13)18-10-19-17/h4-10H,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.926 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.21714	SlogP: 3.3992	Reactive groups: 0

Topological Properties
Globularity: 0.0246201	Sterimol/B1: 2.0721	Sterimol/B2: 3.56915	Sterimol/B3: 3.66734
Sterimol/B4: 6.99263	Sterimol/L: 16.9657

Surface and Volume Properties
Accessible surface: 560.409	Positive charged surface: 430.826	Negative charged surface: 124.004	Volume: 293.625
Hydrophobic surface: 462.359	Hydrophilic surface: 98.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.