MMsINC Database Search


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MMsINC code: MMs03390743

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C(Nc1ncc(cc1)C)c1ccc(nc1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C19H17N5O2/c1-12-3-7-16(21-9-12)23-18(25)14-5-6-15(20-11-14)19(26)24-17-8-4-13(2)10-22-17/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)=88.2546 kcal/mol

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

Topological Properties
Globularity: 0.00226451	Sterimol/B1: 2.36093	Sterimol/B2: 2.49693	Sterimol/B3: 3.66953
Sterimol/B4: 4.89575	Sterimol/L: 22.1553

Surface and Volume Properties
Accessible surface: 635.957	Positive charged surface: 417.356	Negative charged surface: 218.601	Volume: 328.5
Hydrophobic surface: 504.924	Hydrophilic surface: 131.033

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.