MMsINC Database Search


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MMsINC code: MMs01909290

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O(C)c1cccc(\C=N\Nc2nc(nc(c2)C)-c2ccccc2O)c1O

InChI:

InChI=1/C19H18N4O3/c1-12-10-17(22-19(21-12)14-7-3-4-8-15(14)24)23-20-11-13-6-5-9-16(26-2)18(13)25/h3-11,24-25H,1-2H3,(H,21,22,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.441 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.54656	SlogP: 3.31782	Reactive groups: 0

Topological Properties
Globularity: 0.00673877	Sterimol/B1: 2.38855	Sterimol/B2: 2.51217	Sterimol/B3: 2.53283
Sterimol/B4: 9.53379	Sterimol/L: 15.5893

Surface and Volume Properties
Accessible surface: 609.92	Positive charged surface: 421.314	Negative charged surface: 183.295	Volume: 332.375
Hydrophobic surface: 500.949	Hydrophilic surface: 108.971

Pharmacophoric Properties
Hydrogen bond donors: 3	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.