MMsINC Database Search


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MMsINC code: MMs01730345

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

OC(=O)c1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H15N5O2/c1-12-2-8-15(9-3-12)24-18-16(10-22-24)17(20-11-21-18)23-14-6-4-13(5-7-14)19(25)26/h2-11H,1H3,(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)=99.9324 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -5.42773	SlogP: 3.56572	Reactive groups: 0

Topological Properties
Globularity: 0.0183059	Sterimol/B1: 2.8226	Sterimol/B2: 2.92732	Sterimol/B3: 3.29086
Sterimol/B4: 5.62888	Sterimol/L: 20.3766

Surface and Volume Properties
Accessible surface: 599.357	Positive charged surface: 370.589	Negative charged surface: 222.819	Volume: 319
Hydrophobic surface: 427.644	Hydrophilic surface: 171.713

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

MMs01730346
IBS-ZINC00122982