MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03338781

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C(Nc1ncc(cc1)C)c1cccnc1C(=O)Nc1ncc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7935 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -2.64682	SlogP: 2.99304	Reactive groups: 0

Topological Properties
Globularity: 0.0319123	Sterimol/B1: 2.22052	Sterimol/B2: 2.92479	Sterimol/B3: 3.44283
Sterimol/B4: 11.2712	Sterimol/L: 15.434

Surface and Volume Properties
Accessible surface: 617.517	Positive charged surface: 424.589	Negative charged surface: 192.928	Volume: 330
Hydrophobic surface: 510.052	Hydrophilic surface: 107.465

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.