MMsINC Database Search


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MMsINC code: MMs00730330

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2c(OC)cccc2OC)ccc1

InChI:

InChI=1/C21H17N3O4/c1-26-15-8-4-9-16(27-2)18(15)20(25)23-14-7-3-6-13(12-14)21-24-19-17(28-21)10-5-11-22-19/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.137 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -7.22278	SlogP: 4.1593	Reactive groups: 0

Topological Properties
Globularity: 0.0842894	Sterimol/B1: 2.18354	Sterimol/B2: 2.24444	Sterimol/B3: 5.99826
Sterimol/B4: 9.37045	Sterimol/L: 17.8479

Surface and Volume Properties
Accessible surface: 656.37	Positive charged surface: 445.993	Negative charged surface: 210.378	Volume: 347.625
Hydrophobic surface: 549.509	Hydrophilic surface: 106.861

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.