MMsINC Database Search


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MMsINC code: MMs01735950

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C19H17N5O/c1-13-5-3-7-15(9-13)24-19-17(11-22-24)18(20-12-21-19)23-14-6-4-8-16(10-14)25-2/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.83 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.50871	SlogP: 3.87612	Reactive groups: 0

Topological Properties
Globularity: 0.0342508	Sterimol/B1: 2.43737	Sterimol/B2: 4.28969	Sterimol/B3: 4.65552
Sterimol/B4: 4.89365	Sterimol/L: 18.4301

Surface and Volume Properties
Accessible surface: 595.177	Positive charged surface: 404.273	Negative charged surface: 185.988	Volume: 319.625
Hydrophobic surface: 512.316	Hydrophilic surface: 82.861

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.