MMsINC Database Search


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MMsINC code: MMs00736360

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C(C)c1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1

InChI:

InChI=1/C19H15N5O/c1-13(25)14-6-5-7-15(10-14)23-18-17-11-22-24(19(17)21-12-20-18)16-8-3-2-4-9-16/h2-12H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.197 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -5.29668	SlogP: 3.7617	Reactive groups: 0

Topological Properties
Globularity: 0.01368	Sterimol/B1: 2.54602	Sterimol/B2: 2.66025	Sterimol/B3: 3.14424
Sterimol/B4: 6.91678	Sterimol/L: 17.7513

Surface and Volume Properties
Accessible surface: 579.145	Positive charged surface: 348.971	Negative charged surface: 223.792	Volume: 311.5
Hydrophobic surface: 468.044	Hydrophilic surface: 111.101

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.