MMsINC Database Search


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MMsINC code: MMs01899900

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(\N=C(\Nc1nc(c2cc(ccc2n1)C)C)/N)Cc1ccccc1

InChI:

InChI=1/C19H19N5O/c1-12-8-9-16-15(10-12)13(2)21-19(22-16)24-18(20)23-17(25)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.12 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.98422	SlogP: 2.74251	Reactive groups: 0

Topological Properties
Globularity: 0.0304134	Sterimol/B1: 3.61264	Sterimol/B2: 3.85597	Sterimol/B3: 4.62686
Sterimol/B4: 5.48247	Sterimol/L: 18.3093

Surface and Volume Properties
Accessible surface: 611.491	Positive charged surface: 382.518	Negative charged surface: 223.957	Volume: 320.875
Hydrophobic surface: 479.982	Hydrophilic surface: 131.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.