MMsINC Database Search


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MMsINC code: MMs00698796

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C(NCC(=O)N\N=C\c1c[nH]nc1-c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H17N5O2/c25-17(13-20-19(26)15-9-5-2-6-10-15)23-21-11-16-12-22-24-18(16)14-7-3-1-4-8-14/h1-12H,13H2,(H,20,26)(H,22,24)(H,23,25)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.856 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.54194	SlogP: 1.9568	Reactive groups: 0

Topological Properties
Globularity: 0.0163252	Sterimol/B1: 2.57819	Sterimol/B2: 2.94615	Sterimol/B3: 3.16373
Sterimol/B4: 7.66482	Sterimol/L: 18.8721

Surface and Volume Properties
Accessible surface: 619.646	Positive charged surface: 370.253	Negative charged surface: 249.393	Volume: 331.125
Hydrophobic surface: 424.33	Hydrophilic surface: 195.316

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.