MMsINC Database Search


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MMsINC code: MMs01926208

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

o1c2c(ncnc2Nc2ccc(OC)cc2OC)c2c1cccc2

InChI:

InChI=1/C18H15N3O3/c1-22-11-7-8-13(15(9-11)23-2)21-18-17-16(19-10-20-18)12-5-3-4-6-14(12)24-17/h3-10H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.188 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -5.58089	SlogP: 4.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0128209	Sterimol/B1: 2.44265	Sterimol/B2: 3.12688	Sterimol/B3: 3.14491
Sterimol/B4: 7.99924	Sterimol/L: 17.7258

Surface and Volume Properties
Accessible surface: 565.013	Positive charged surface: 405.27	Negative charged surface: 154.624	Volume: 297.375
Hydrophobic surface: 462.633	Hydrophilic surface: 102.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.