MMsINC Database Search


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MMsINC code: MMs00343265

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

Oc1ccccc1-c1nc(nc(n1)N)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H15N5O/c20-19-23-17(22-18(24-19)14-6-2-4-8-16(14)25)10-9-12-11-21-15-7-3-1-5-13(12)15/h1-11,21,25H,(H2,20,22,23,24)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3975 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -5.46553	SlogP: 3.4781	Reactive groups: 0

Topological Properties
Globularity: 0.00076667	Sterimol/B1: 2.12572	Sterimol/B2: 2.15285	Sterimol/B3: 4.2768
Sterimol/B4: 6.30258	Sterimol/L: 18.8518

Surface and Volume Properties
Accessible surface: 599.628	Positive charged surface: 338.686	Negative charged surface: 250.025	Volume: 311.25
Hydrophobic surface: 400.672	Hydrophilic surface: 198.956

Pharmacophoric Properties
Hydrogen bond donors: 3	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.