MMsINC Database Search


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MMsINC code: MMs02613571

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O(C(OC)CNc1nc(nc(c1)-c1ncccc1)-c1cccnc1)C

InChI:

InChI=1/C18H19N5O2/c1-24-17(25-2)12-21-16-10-15(14-7-3-4-9-20-14)22-18(23-16)13-6-5-8-19-11-13/h3-11,17H,12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6042 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -3.09483	SlogP: 2.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0416049	Sterimol/B1: 2.45389	Sterimol/B2: 5.52604	Sterimol/B3: 7.17934
Sterimol/B4: 7.35825	Sterimol/L: 14.8005

Surface and Volume Properties
Accessible surface: 622.064	Positive charged surface: 471.738	Negative charged surface: 144.792	Volume: 327.625
Hydrophobic surface: 520.047	Hydrophilic surface: 102.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.