MMsINC Database Search


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MMsINC code: MMs00496297

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

o1nc(nc1-c1cc(OC)c(OC)c(OC)c1)-c1ccncc1

InChI:

InChI=1/C16H15N3O4/c1-20-12-8-11(9-13(21-2)14(12)22-3)16-18-15(19-23-16)10-4-6-17-7-5-10/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.64 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.93057	SlogP: 2.8244	Reactive groups: 0

Topological Properties
Globularity: 0.0161562	Sterimol/B1: 2.14288	Sterimol/B2: 2.45524	Sterimol/B3: 3.10414
Sterimol/B4: 9.40272	Sterimol/L: 16.7953

Surface and Volume Properties
Accessible surface: 570.59	Positive charged surface: 438.616	Negative charged surface: 131.974	Volume: 286.125
Hydrophobic surface: 482.082	Hydrophilic surface: 88.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.