MMsINC Database Search


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MMsINC code: MMs02990483

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C(Nc1ncccc1C)c1nc(ccc1)C(=O)Nc1ncccc1C

InChI:

InChI=1/C19H17N5O2/c1-12-6-4-10-20-16(12)23-18(25)14-8-3-9-15(22-14)19(26)24-17-13(2)7-5-11-21-17/h3-11H,1-2H3,(H,20,23,25)(H,21,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3552 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -2.79974	SlogP: 2.99304	Reactive groups: 0

Topological Properties
Globularity: 0.00515996	Sterimol/B1: 2.10215	Sterimol/B2: 2.51199	Sterimol/B3: 2.53698
Sterimol/B4: 9.62338	Sterimol/L: 16.7386

Surface and Volume Properties
Accessible surface: 586.417	Positive charged surface: 376.516	Negative charged surface: 209.901	Volume: 330
Hydrophobic surface: 468.023	Hydrophilic surface: 118.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.