MMsINC Database Search


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MMsINC code: MMs00126589

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

OC(=O)c1ccc(Nc2ncnc3n(ncc23)Cc2ccccc2)cc1

InChI:

InChI=1/C19H15N5O2/c25-19(26)14-6-8-15(9-7-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2702 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -4.89785	SlogP: 3.5828	Reactive groups: 0

Topological Properties
Globularity: 0.051983	Sterimol/B1: 2.40744	Sterimol/B2: 3.06989	Sterimol/B3: 5.24419
Sterimol/B4: 6.24857	Sterimol/L: 17.9541

Surface and Volume Properties
Accessible surface: 594.97	Positive charged surface: 374.731	Negative charged surface: 214.671	Volume: 319.125
Hydrophobic surface: 414.523	Hydrophilic surface: 180.447

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00126590
ASINEX-ZINC00378169