MMsINC Database Search


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MMsINC code: MMs01731658

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.07 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -5.64594	SlogP: 2.47132	Reactive groups: 0

Topological Properties
Globularity: 0.00240599	Sterimol/B1: 2.35239	Sterimol/B2: 2.51409	Sterimol/B3: 4.47663
Sterimol/B4: 5.52027	Sterimol/L: 19.4651

Surface and Volume Properties
Accessible surface: 603.367	Positive charged surface: 312.926	Negative charged surface: 290.441	Volume: 316
Hydrophobic surface: 393.465	Hydrophilic surface: 209.902

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.