MMsINC Database Search


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MMsINC code: MMs02526024

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

OCCNc1ncnc(-n2nc(cc2-c2ccccc2)-c2ccccc2)c1

InChI:

InChI=1/C21H19N5O/c27-12-11-22-20-14-21(24-15-23-20)26-19(17-9-5-2-6-10-17)13-18(25-26)16-7-3-1-4-8-16/h1-10,13-15,27H,11-12H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2843 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -5.44845	SlogP: 3.4005	Reactive groups: 0

Topological Properties
Globularity: 0.0336535	Sterimol/B1: 2.67209	Sterimol/B2: 3.07133	Sterimol/B3: 3.40905
Sterimol/B4: 12.1933	Sterimol/L: 16.2274

Surface and Volume Properties
Accessible surface: 637.66	Positive charged surface: 396.396	Negative charged surface: 241.264	Volume: 347.125
Hydrophobic surface: 484.415	Hydrophilic surface: 153.245

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.