MMsINC Database Search


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MMsINC code: MMs03911805

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(-c2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.937 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -5.33249	SlogP: 2.47132	Reactive groups: 0

Topological Properties
Globularity: 0.013709	Sterimol/B1: 2.79803	Sterimol/B2: 2.8324	Sterimol/B3: 2.8801
Sterimol/B4: 7.05031	Sterimol/L: 18.5851

Surface and Volume Properties
Accessible surface: 586.176	Positive charged surface: 309.649	Negative charged surface: 276.527	Volume: 316.625
Hydrophobic surface: 387.054	Hydrophilic surface: 199.122

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.