MMsINC Database Search


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MMsINC code: MMs00124957

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1c2ncnc(N)c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H17N3O3/c1-24-14-7-3-12(4-8-14)16-17-19(21)22-11-23-20(17)26-18(16)13-5-9-15(25-2)10-6-13/h3-11H,1-2H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4358 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -7.45203	SlogP: 4.1562	Reactive groups: 0

Topological Properties
Globularity: 0.0915517	Sterimol/B1: 2.50776	Sterimol/B2: 3.008	Sterimol/B3: 4.2642
Sterimol/B4: 11.0977	Sterimol/L: 15.148

Surface and Volume Properties
Accessible surface: 585.307	Positive charged surface: 426.99	Negative charged surface: 153.502	Volume: 326
Hydrophobic surface: 418.206	Hydrophilic surface: 167.101

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.